methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate

C10H14O3 — CID 571589

IUPACmethyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1C=CC2CC(O)CC21
InChIInChI=1S/C10H14O3/c1-13-10(12)8-3-2-6-4-7(11)5-9(6)8/h2-3,6-9,11H,4-5H2,1H3
InChIKeyJZGGJSAKLCAERW-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.73
Rot. Bonds1

About methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate

methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate (PubChem CID 571589) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
PubChem CID571589
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Namemethyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate
SMILESCOC(=O)C1C=CC2CC(O)CC21
InChIInChI=1S/C10H14O3/c1-13-10(12)8-3-2-6-4-7(11)5-9(6)8/h2-3,6-9,11H,4-5H2,1H3
InChIKeyJZGGJSAKLCAERW-UHFFFAOYSA-N
XLogP0.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate 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

Cucurbic acid
CID 6123064
(+)-Cucurbic acid
CID 5281159
Methyl cucurbate
CID 11009664
methyl 2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 14037104
Methyl-6-epi-cucurbate
CID 11107054
methyl 2-[(1R,2R,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetate
CID 11195486
(E)-2-(3-Hydroxy-2-(pent-2-en-1-yl)cyclopentyl)acetic acid
CID 441565
7-Iso-cucurbic acid
CID 14262447
2-[(1R,2R,3R)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 14262445
2-[(1R,2S,3S)-3-hydroxy-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid
CID 86310507
2-[(1S,2S,3S)-3-hydroxy-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 92975784
methyl 5-((3aS,5R,6R,6aS)-5-hydroxy-6-vinyl-1,3a,4,5,6,6a-hexahydropentalen-2-yl)pentanoate
CID 71528003

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The IUPAC name of methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate (CID 571589) is methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The canonical SMILES for methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate is COC(=O)C1C=CC2CC(O)CC21.
What is the InChIKey of methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
The InChIKey is JZGGJSAKLCAERW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-13-10(12)8-3-2-6-4-7(11)5-9(6)8/h2-3,6-9,11H,4-5H2,1H3.
What are the key properties of methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate?
methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 0.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-1,3a,4,5,6,6a-hexahydropentalene-1-carboxylate is sourced from PubChem (CID 571589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).