2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one

C13H22O4 — CID 118461630

IUPAC2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one
SMILESCOC1CC(CC2OC(C)CC2=O)CCC1O
InChIInChI=1S/C13H22O4/c1-8-5-11(15)13(17-8)7-9-3-4-10(14)12(6-9)16-2/h8-10,12-14H,3-7H2,1-2H3
InChIKeyGWDSCDNGKRBTQG-UHFFFAOYSA-N
MW242.31 g/mol
LogP1.30
Rot. Bonds3

About 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one

2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one (PubChem CID 118461630) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one
PubChem CID118461630
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one
SMILESCOC1CC(CC2OC(C)CC2=O)CCC1O
InChIInChI=1S/C13H22O4/c1-8-5-11(15)13(17-8)7-9-3-4-10(14)12(6-9)16-2/h8-10,12-14H,3-7H2,1-2H3
InChIKeyGWDSCDNGKRBTQG-UHFFFAOYSA-N
XLogP1.30
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one?
The IUPAC name of 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one (CID 118461630) is 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one?
The canonical SMILES for 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one is COC1CC(CC2OC(C)CC2=O)CCC1O.
What is the InChIKey of 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one?
The InChIKey is GWDSCDNGKRBTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-8-5-11(15)13(17-8)7-9-3-4-10(14)12(6-9)16-2/h8-10,12-14H,3-7H2,1-2H3.
What are the key properties of 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one?
2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one has a molecular weight of 242.31 g/mol, XLogP of 1.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxycyclohexyl)methyl]-5-methyloxolan-3-one is sourced from PubChem (CID 118461630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).