[2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate

C19H32O4 — CID 87540070

IUPAC[2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate
SMILESCCC(CC)(C1CCC(OC(C)=O)C(O)C1)C1CCC2OC2C1
InChIInChI=1S/C19H32O4/c1-4-19(5-2,14-7-9-17-18(11-14)23-17)13-6-8-16(15(21)10-13)22-12(3)20/h13-18,21H,4-11H2,1-3H3
InChIKeyLKRBBFXKPJTUMB-UHFFFAOYSA-N
MW324.46 g/mol
LogP3.45
Rot. Bonds5

About [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate

[2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate (PubChem CID 87540070) has the molecular formula C19H32O4 and a molecular weight of 324.46 g/mol. Its IUPAC name is [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate.

Molecular Properties

Compound Name[2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate
PubChem CID87540070
Molecular FormulaC19H32O4
Molecular Weight324.46 g/mol
Exact Mass324.23
IUPAC Name[2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate
SMILESCCC(CC)(C1CCC(OC(C)=O)C(O)C1)C1CCC2OC2C1
InChIInChI=1S/C19H32O4/c1-4-19(5-2,14-7-9-17-18(11-14)23-17)13-6-8-16(15(21)10-13)22-12(3)20/h13-18,21H,4-11H2,1-3H3
InChIKeyLKRBBFXKPJTUMB-UHFFFAOYSA-N
XLogP3.45
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.46
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate 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

[4-[2-(4-acetyloxy-3-hydroxycyclohexyl)propan-2-yl]-2-hydroxycyclohexyl] acetate
CID 23158021
(4-acetyloxy-3-hydroxycyclohexyl)methyl 7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 102522152
[(1R,2S,5R)-6-oxabicyclo[3.1.0]hexan-2-yl] acetate
CID 100941844
ethyl 4-acetyloxy-3-hydroxycyclohexane-1-carboxylate;methane
CID 162086947
[(1S,3S,5S,6S,9Z,13S)-4,14-dioxatricyclo[11.1.0.03,5]tetradec-9-en-6-yl] acetate
CID 23255977
[(1R,2R,4S,5S)-4-hydroxy-2-bicyclo[3.1.0]hexanyl] acetate
CID 10678468
(4-hydroxyoxolan-3-yl) acetate
CID 14785283
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[2-hydroxy-5-(2-silylethyl)cyclohexyl] acetate
CID 123960616
6-methoxy-5,5-bis(7-oxabicyclo[4.1.0]heptan-3-yl)-6-oxohexanoic acid
CID 87874183
[(2R,3R,4R)-2-ethyl-6-hydroxy-3-methyloxan-4-yl] acetate
CID 134194797

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate?
The IUPAC name of [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate (CID 87540070) is [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate.
What is the SMILES notation for [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate?
The canonical SMILES for [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate is CCC(CC)(C1CCC(OC(C)=O)C(O)C1)C1CCC2OC2C1.
What is the InChIKey of [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate?
The InChIKey is LKRBBFXKPJTUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4/c1-4-19(5-2,14-7-9-17-18(11-14)23-17)13-6-8-16(15(21)10-13)22-12(3)20/h13-18,21H,4-11H2,1-3H3.
What are the key properties of [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate?
[2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate has a molecular weight of 324.46 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)pentan-3-yl]cyclohexyl] acetate is sourced from PubChem (CID 87540070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).