(2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one

Name: (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₃H₂₂O₄ — CID 86279868

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPAC(2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one

SMILESCCC(C)(O)CC(O)CCC[C@H]1C=CC(=O)O1

InChIInChI=1S/C13H22O4/c1-3-13(2,16)9-10(14)5-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1

InChIKeyOJEJTWIXIOYTDZ-AKJDGMEZSA-N

MW242.31 g/mol

LogP1.55

Rot. Bonds7

About (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one

(2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one (PubChem CID 86279868) has the molecular formula C₁₃H₂₂O₄ and a molecular weight of 242.31 g/mol. Its IUPAC name is (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one.

Molecular Properties

Compound Name	(2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one
PubChem CID	86279868
Molecular Formula	C₁₃H₂₂O₄
Molecular Weight	242.31 g/mol
Exact Mass	242.15
IUPAC Name	(2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one
SMILES	CCC(C)(O)CC(O)CCC[C@H]1C=CC(=O)O1
InChI	InChI=1S/C13H22O4/c1-3-13(2,16)9-10(14)5-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1
InChIKey	OJEJTWIXIOYTDZ-AKJDGMEZSA-N
XLogP	1.55
TPSA	66.76 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.31
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one?

The IUPAC name of (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one (CID 86279868) is (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one.

What is the SMILES notation for (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one?

The canonical SMILES for (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one is CCC(C)(O)CC(O)CCC[C@H]1C=CC(=O)O1.

What is the InChIKey of (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one?

The InChIKey is OJEJTWIXIOYTDZ-AKJDGMEZSA-N. The full InChI is InChI=1S/C13H22O4/c1-3-13(2,16)9-10(14)5-4-6-11-7-8-12(15)17-11/h7-8,10-11,14,16H,3-6,9H2,1-2H3/t10?,11-,13?/m0/s1.

What are the key properties of (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one?

(2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one has a molecular weight of 242.31 g/mol, XLogP of 1.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4,6-dihydroxy-6-methyloctyl)-2H-furan-5-one is sourced from PubChem (CID 86279868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 86279868 — identifiers, structure, computed properties (public domain)

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