(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one

C12H22O4 — CID 163139753

IUPAC(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
SMILESCC(C)CC[C@@H](O)[C@@]1(C)C[C@@H](CO)OC1=O
InChIInChI=1S/C12H22O4/c1-8(2)4-5-10(14)12(3)6-9(7-13)16-11(12)15/h8-10,13-14H,4-7H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyJIVJWIFUIZOUBV-HOSYDEDBSA-N
MW230.30 g/mol
LogP1.10
Rot. Bonds5

About (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one

(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one (PubChem CID 163139753) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
PubChem CID163139753
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Name(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one
SMILESCC(C)CC[C@@H](O)[C@@]1(C)C[C@@H](CO)OC1=O
InChIInChI=1S/C12H22O4/c1-8(2)4-5-10(14)12(3)6-9(7-13)16-11(12)15/h8-10,13-14H,4-7H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyJIVJWIFUIZOUBV-HOSYDEDBSA-N
XLogP1.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Sorbitan Isostearate
CID 91886584
(3S,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11041455
2,3-Dihydroxypropyl 2,3-dideoxy-2-hexadecylpentonate
CID 44152234
Virginiamycin butanolide C
CID 131000
Mkn-004D
CID 10888662
(3R,4R,5S)-3-butyl-4-hydroxy-5-methyloxolan-2-one
CID 11805213
(2R,3R,4R)-2-Hydroxymethyl-5-oxo-4-tetradecyl-tetrahydro-furan-3-carboxylic acid methyl ester
CID 44268211
2,3-Dihydroxypropyl 2-[5-(2-oxopropyl)oxolan-2-yl]propanoate
CID 44715247
(3R,4R,5S)-4-hydroxy-5-methyl-3-(3-methylbutyl)oxolan-2-one
CID 11745340
(3S,4R,5R)-4-hydroxy-3-icosyl-5-methyloxolan-2-one
CID 155566481
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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one?
The IUPAC name of (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one (CID 163139753) is (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one is CC(C)CC[C@@H](O)[C@@]1(C)C[C@@H](CO)OC1=O.
What is the InChIKey of (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one?
The InChIKey is JIVJWIFUIZOUBV-HOSYDEDBSA-N. The full InChI is InChI=1S/C12H22O4/c1-8(2)4-5-10(14)12(3)6-9(7-13)16-11(12)15/h8-10,13-14H,4-7H2,1-3H3/t9-,10+,12+/m0/s1.
What are the key properties of (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one?
(3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one has a molecular weight of 230.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-(hydroxymethyl)-3-[(1R)-1-hydroxy-4-methylpentyl]-3-methyloxolan-2-one is sourced from PubChem (CID 163139753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).