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Screening compounds

Enterocin

Also known as 3,6-Methanocyclopenta(c)pyran-1(3H)-one, 7-benzoylhexahydro-4a,6,7a,8-tetrahydroxy-5-(4-methoxy-2-oxo-2H-pyran-6-yl)-, (3R,4aR,5S,6S,7S,7aS,8R)-, (1S,2S,3S,6R,8R,9S,10R)-2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo(4.3.1.03,8)decan-4-one, (1S,2S,3S,6R,8R,9S,10R)-2-Benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-one

CAS 59678-46-5Formula C22H20O10Molar mass 444.39 g/mol
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Enterocin chemical structure, C22H20O10, CAS 59678-46-5
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
59678-46-5
Formula
C22H20O10
Molar mass
444.39 g/mol
HS code
293220
Category
Screening compounds

What is Enterocin?

Plain description, key identifiers and synonyms

Enterocin is an aromatic ketone.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(1S,2S,3S,6R,8R,9S,10R)-2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-one
CAS number
59678-46-5 CAS number cross-checked
Molecular formula
C22H20O10
UNII
2M8WGY5QPQ
MDL number
MFCD01714909
InChIKey
CTBBEXWJRAPJIZ-VHPBLNRZSA-N
InChI
InChI=1S/C22H20O10/c1-30-11-7-12(31-14(23)8-11)16-20(27)9-13-18(25)21(16,28)17(22(20,29)19(26)32-13)15(24)10-5-3-2-4-6-10/h2-8,13,16-18,25,27-29H,9H2,1H3/t13-,16-,17+,18-,20-,21+,22-/m1/s1
Canonical SMILES
COc1cc(C2C3(O)C(O)C4CC2(O)C(O)(C(=O)O4)C3C(=O)c2ccccc2)oc(=O)c1
Isomeric SMILES
COC1=CC(=O)OC(=C1)[C@@H]2[C@@]3(C[C@@H]4[C@H]([C@]2([C@@H]([C@]3(C(=O)O4)O)C(=O)C5=CC=CC=C5)O)O)O

Synonyms

  • 3,6-Methanocyclopenta(c)pyran-1(3H)-one, 7-benzoylhexahydro-4a,6,7a,8-tetrahydroxy-5-(4-methoxy-2-oxo-2H-pyran-6-yl)-, (3R,4aR,5S,6S,7S,7aS,8R)-
  • (1S,2S,3S,6R,8R,9S,10R)-2-benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo(4.3.1.03,8)decan-4-one
  • (1S,2S,3S,6R,8R,9S,10R)-2-Benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-6-oxopyran-2-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-one
  • (1S,2S,3S,6R,8R,9S,10R)-2-Benzoyl-1,3,8,10-tetrahydroxy-9-(4-methoxy-2-oxo-2H-pyran-6-yl)-5-oxatricyclo[4.3.1.03,8]decan-4-one
  • (3R,4ar,5S,6S,7S,7as,8R)-7-benzoylhexahydro-4a,6,7a,8-tetrahydroxy-5-(4-methoxy-2-oxo-2H-pyran-6-yl)-3,6-methanocyclopenta(c)pyran-1(3H)-one

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
444.39 g/molcalc.
Exact mass
444.1056 Dacalc.
LogP (octanol/water)
-0.87calc.
Topological polar surface area
163.7 Ųcalc.
Hydrogen bond donors
4calc.
Hydrogen bond acceptors
10calc.
Rotatable bonds
4calc.
Heavy atoms
32calc.
Rings
5calc.
Aromatic rings
2calc.
Fraction sp3 carbons
0.41calc.
Formal charge
0calc.
Stereocentres
7calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Murcko scaffold

The ring system that remains when every side chain is removed

Murcko scaffold of this chemical, O=C1OC2CC3C1C(C(=O)c1ccccc1)C(C2)C3c1cccc(=O)o1

O=C1OC2CC3C1C(C(=O)c1ccccc1)C(C2)C3c1cccc(=O)o1

5 rings, 26 atoms.

5 other chemicals share this scaffold

Safety and hazards

GHS classification summary, not a safety data sheet

No GHS hazard classification is recorded for this substance yet. That does not mean it is harmless.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Enterocin suppliers

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All 2 suppliers

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Where suppliers are based

2 suppliers in 2 countries

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Enterocin price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Regulatory status

Inventories, regulations and trade controls that list this substance

No regulatory list memberships are recorded for this substance yet. Always check the rules of the importing and exporting country before trade.

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code Enterocin is traded under.

HS 2932.20Indicative HS code

Lactones

World exports in 2024
$1.97B
−4.7% vs 2023, imports $2.07B
2019 to 2024
Top exporters
  1. China56.3%
  2. India * partner reported7.4%
  3. Germany7.3%
Top importers
  1. United States14.2%
  2. India * partner reported13.5%
  3. Brazil8.5%

* Partner reported figures, a lower bound.

Reported customs values in USD, not prices.Full trade data

The HS code shown for Enterocin is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Enterocin, based on the data on this page

What is Enterocin?

Enterocin is an aromatic ketone.

What is the CAS number of Enterocin?

The CAS registry number of Enterocin is 59678-46-5.

What is the molecular formula and weight of Enterocin?

The molecular formula of Enterocin is C22H20O10 and its molar mass is 444.39 g/mol.

What is Enterocin used for?

Known uses and roles of Enterocin include building blocks in research and laboratory and screening compounds in research and laboratory.

Is Enterocin hazardous?

No GHS hazard classification for Enterocin is recorded on CompoundList yet. That does not prove it is safe. Always read the supplier safety data sheet.

What is the HS code of Enterocin?

Enterocin is usually classified under HS code 293220 (Lactones). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Enterocin?

CompoundList lists 2 suppliers of Enterocin in Australia and United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Enterocin?

Suppliers quote Enterocin on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle Enterocin

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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