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Heterocyclic building blocks

Simplexolide E

Also known as (4S,5R)-5-ethyl-5-[(1E)-2-ethyl-4-methyloct-1-en-1-yl]-4-hydroxyoxolan-2-one, (4S,5R)-5-Ethyl-5-[(1E)-2-ethyl-4-methyl-1-octen-1-yl]dihydro-4-hydroxy-2(3H)-furanone

CAS 1380680-58-9Formula C17H30O3Molar mass 282.42 g/mol
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Simplexolide E chemical structure, C17H30O3, CAS 1380680-58-9
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
1380680-58-9
Formula
C17H30O3
Molar mass
282.42 g/mol
HS code
293220
Category
Heterocyclic building blocks

What is Simplexolide E?

Plain description, key identifiers and synonyms

Simplexolide E is a chemical substance with the molecular formula C17H30O3 and a molar mass of 282.42 g/mol. Its CAS registry number is 1380680-58-9. The IUPAC name is (4S,5R)-5-ethyl-5-[(E)-2-ethyl-4-methyloct-1-enyl]-4-hydroxyoxolan-2-one.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
(4S,5R)-5-ethyl-5-[(E)-2-ethyl-4-methyloct-1-enyl]-4-hydroxyoxolan-2-one
CAS number
1380680-58-9
Molecular formula
C17H30O3
InChIKey
AKYYOIDSLIDKRA-DHZZXXTESA-N
InChI
InChI=1S/C17H30O3/c1-5-8-9-13(4)10-14(6-2)12-17(7-3)15(18)11-16(19)20-17/h12-13,15,18H,5-11H2,1-4H3/b14-12+/t13?,15-,17+/m0/s1
Canonical SMILES
CCCCC(C)CC(=CC1(CC)OC(=O)CC1O)CC
Isomeric SMILES
CCCCC(C)C/C(=C/[C@@]1([C@H](CC(=O)O1)O)CC)/CC

Synonyms

  • (4S,5R)-5-ethyl-5-[(1E)-2-ethyl-4-methyloct-1-en-1-yl]-4-hydroxyoxolan-2-one
  • (4S,5R)-5-Ethyl-5-[(1E)-2-ethyl-4-methyl-1-octen-1-yl]dihydro-4-hydroxy-2(3H)-furanone

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
282.42 g/molcalc.
Exact mass
282.2195 Dacalc.
LogP (octanol/water)
4calc.
Topological polar surface area
46.53 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
3calc.
Rotatable bonds
8calc.
Heavy atoms
20calc.
Rings
1calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.82calc.
Formal charge
0calc.
Stereocentres
3calc.
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=C1CCCO1

O=C1CCCO1

1 ring, 6 atoms, the gamma-Butyrolactone ring system.

1,692 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.

Simplexolide E suppliers

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Simplexolide E 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 Simplexolide E 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 Simplexolide E is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Simplexolide E, based on the data on this page

What is Simplexolide E?

Simplexolide E is a chemical substance with the molecular formula C17H30O3 and a molar mass of 282.42 g/mol. Its CAS registry number is 1380680-58-9. The IUPAC name is (4S,5R)-5-ethyl-5-[(E)-2-ethyl-4-methyloct-1-enyl]-4-hydroxyoxolan-2-one.

What is the CAS number of Simplexolide E?

The CAS registry number of Simplexolide E is 1380680-58-9.

What is the molecular formula and weight of Simplexolide E?

The molecular formula of Simplexolide E is C17H30O3 and its molar mass is 282.42 g/mol.

What is Simplexolide E used for?

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

Is Simplexolide E hazardous?

No GHS hazard classification for Simplexolide E 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 Simplexolide E?

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

Where can I buy Simplexolide E?

Post a free request on CompoundList and suppliers of Simplexolide E will send you quotes. Your contact details stay private until you accept a quote.

What is the price of Simplexolide E?

Suppliers quote Simplexolide E 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 Simplexolide E

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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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