(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one

C14H22O2 — CID 10353515

IUPAC(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESC=CCCCC[C@]12CC[C@H](O)[C@H]1CCC2=O
InChIInChI=1S/C14H22O2/c1-2-3-4-5-9-14-10-8-12(15)11(14)6-7-13(14)16/h2,11-12,15H,1,3-10H2/t11-,12+,14+/m1/s1
InChIKeyUNWGVIDEDRGJBH-DYEKYZERSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds5

About (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one

(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one (PubChem CID 10353515) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
PubChem CID10353515
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one
SMILESC=CCCCC[C@]12CC[C@H](O)[C@H]1CCC2=O
InChIInChI=1S/C14H22O2/c1-2-3-4-5-9-14-10-8-12(15)11(14)6-7-13(14)16/h2,11-12,15H,1,3-10H2/t11-,12+,14+/m1/s1
InChIKeyUNWGVIDEDRGJBH-DYEKYZERSA-N
XLogP2.85
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-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

(1R,3aS,4R,5R,6aS)-5-hydroxy-1,4-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682016
(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682017
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-9-hydroxynon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822059
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822060
(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56631924
(3aS,4R,5R,6aR)-5-hydroxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56635542
5-hydroxy-4-(3-hydroxy-4,4-dimethylocta-1,7-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57082521
5-hydroxy-4-(3-hydroxy-4,4-dimethylnona-1,8-dienyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57094482
(3aR,4R,5S,6aS)-4-(4,4-dimethylnon-7-enoyl)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 57154773
(3aS,4S,5R,6aS)-5-hydroxy-4-(4-hydroxy-5,5-dimethyloct-1-enyl)-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 57201121
(3aS,4S,5R,6aS)-5-hydroxy-4-[(E)-4-hydroxy-5,5-dimethyloct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 67820690

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one (CID 10353515) is (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one is C=CCCCC[C@]12CC[C@H](O)[C@H]1CCC2=O.
What is the InChIKey of (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
The InChIKey is UNWGVIDEDRGJBH-DYEKYZERSA-N. The full InChI is InChI=1S/C14H22O2/c1-2-3-4-5-9-14-10-8-12(15)11(14)6-7-13(14)16/h2,11-12,15H,1,3-10H2/t11-,12+,14+/m1/s1.
What are the key properties of (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one?
(3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,6aS)-6a-hex-5-enyl-4-hydroxy-2,3,3a,4,5,6-hexahydropentalen-1-one is sourced from PubChem (CID 10353515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).