(3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one

C13H22O4 — CID 100928116

IUPAC(3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one
SMILESCC(C)CCCCC(=O)[C@@H]1C(=O)OCC1CO
InChIInChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10?,12-/m1/s1
InChIKeyREAWNMHCBIUKLZ-TVKKRMFBSA-N
MW242.31 g/mol
LogP1.55
Rot. Bonds7

About (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one

(3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one (PubChem CID 100928116) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one.

Molecular Properties

Compound Name(3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one
PubChem CID100928116
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name(3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one
SMILESCC(C)CCCCC(=O)[C@@H]1C(=O)OCC1CO
InChIInChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10?,12-/m1/s1
InChIKeyREAWNMHCBIUKLZ-TVKKRMFBSA-N
XLogP1.55
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Virginiamycin butanolide C
CID 131000
(2R)-2-((2R,5S)-5-((2S)-2-Hydroxybutyl)oxolan-2-YL)propanoic acid
CID 11053074
2(3H)-Furanone, 3-acetyl-5-butyldihydro-
CID 3084764
2-Carboxy-4-dodecanolide
CID 85931447
2-Oxo-1-oxa-spiro[4.4]nonane-3,4-dicarboxylic acid diethyl ester
CID 2836711
2-Oxo-1-oxa-spiro[4.5]decane-3,4-dicarboxylic acid diethyl ester
CID 2836712
trans-2-(6-Methylheptanol-1-YL)3-hydroxymethyl-4butanolide
CID 134812
(3R,4R)-3-[(1S)-1-hydroxy-4-methylpentyl]-4-(hydroxymethyl)oxolan-2-one
CID 101685673
A-Factor
CID 119102
virginiamycin butanolide A
CID 131003
(2S,3S,4S)-4-Methyl-5-oxo-2-pentyloxolane-3-carboxylic acid
CID 184105
Nephromopsinic acid (-)
CID 10019295

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one?
The IUPAC name of (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one (CID 100928116) is (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one.
What is the SMILES notation for (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one?
The canonical SMILES for (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one is CC(C)CCCCC(=O)[C@@H]1C(=O)OCC1CO.
What is the InChIKey of (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one?
The InChIKey is REAWNMHCBIUKLZ-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H22O4/c1-9(2)5-3-4-6-11(15)12-10(7-14)8-17-13(12)16/h9-10,12,14H,3-8H2,1-2H3/t10?,12-/m1/s1.
What are the key properties of (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one?
(3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one has a molecular weight of 242.31 g/mol, XLogP of 1.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(hydroxymethyl)-3-(6-methylheptanoyl)oxolan-2-one is sourced from PubChem (CID 100928116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).