(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one

C23H38O3 — CID 57042761

IUPAC(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one
SMILESCCCCCC[C@@]12CC[C@H](O)[C@@H](C=C[C@H](O)C3CCCCC3)[C@@H]1CC2=O
InChIInChI=1S/C23H38O3/c1-2-3-4-8-14-23-15-13-21(25)18(19(23)16-22(23)26)11-12-20(24)17-9-6-5-7-10-17/h11-12,17-21,24-25H,2-10,13-16H2,1H3/t18-,19-,20-,21-,23+/m0/s1
InChIKeyFEVPFARVWQUNNQ-DDTUGOMQSA-N
MW362.55 g/mol
LogP4.80
Rot. Bonds8

About (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one

(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one (PubChem CID 57042761) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one
PubChem CID57042761
Molecular FormulaC23H38O3
Molecular Weight362.55 g/mol
Exact Mass362.28
IUPAC Name(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one
SMILESCCCCCC[C@@]12CC[C@H](O)[C@@H](C=C[C@H](O)C3CCCCC3)[C@@H]1CC2=O
InChIInChI=1S/C23H38O3/c1-2-3-4-8-14-23-15-13-21(25)18(19(23)16-22(23)26)11-12-20(24)17-9-6-5-7-10-17/h11-12,17-21,24-25H,2-10,13-16H2,1H3/t18-,19-,20-,21-,23+/m0/s1
InChIKeyFEVPFARVWQUNNQ-DDTUGOMQSA-N
XLogP4.80
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one with MolForge

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Related Compounds

(1R,2S,3S,6R)-2-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
CID 18642682
(1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one
CID 57032016
4-[(1S,2S,3S,6R)-2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-8-hexyl-3-hydroxy-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929553
(1S,2S,3S,6R)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
CID 18642699
4-[2-[(E)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70425223
4-[(1S,2S,3S,6S)-2-[(E)-3-cyclopentyl-3-hydroxyprop-1-enyl]-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403555
(1S,2S,3S,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-3-hydroxy-8-methyl-6-propan-2-ylbicyclo[4.2.0]octan-7-one
CID 57261658
(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-6,8-dihexyl-3-hydroxybicyclo[4.2.0]octan-7-one
CID 18642922
(1S,2R,3S,6R)-6-hexyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]bicyclo[4.2.0]octan-7-one
CID 18642867
2-octyl-2-(2-oxocycloheptyl)cycloheptan-1-one
CID 70469533
5-[(3aS,4R,5R,6aS)-4-[(3S)-3-cyclopentyl-3-hydroxyprop-1-enyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-ylidene]-N-butylpentanamide
CID 90932677
(1'S,2'R,3'R,6'S)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethyl-8'-(2-methylpropyl)spiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 67929598

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one (CID 57042761) is (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one is CCCCCC[C@@]12CC[C@H](O)[C@@H](C=C[C@H](O)C3CCCCC3)[C@@H]1CC2=O.
What is the InChIKey of (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
The InChIKey is FEVPFARVWQUNNQ-DDTUGOMQSA-N. The full InChI is InChI=1S/C23H38O3/c1-2-3-4-8-14-23-15-13-21(25)18(19(23)16-22(23)26)11-12-20(24)17-9-6-5-7-10-17/h11-12,17-21,24-25H,2-10,13-16H2,1H3/t18-,19-,20-,21-,23+/m0/s1.
What are the key properties of (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one?
(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one has a molecular weight of 362.55 g/mol, XLogP of 4.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 57042761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).