(1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one

C20H32O3 — CID 57032016

IUPAC(1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one
SMILESCC[C@@]12CC[C@H](O)[C@@H](C=C[C@@H](O)C3CCCCC3)[C@@H]1C(C)C2=O
InChIInChI=1S/C20H32O3/c1-3-20-12-11-17(22)15(18(20)13(2)19(20)23)9-10-16(21)14-7-5-4-6-8-14/h9-10,13-18,21-22H,3-8,11-12H2,1-2H3/t13?,15-,16-,17+,18+,20-/m1/s1
InChIKeyBROVPNRICMCYCN-WCMKUVCDSA-N
MW320.47 g/mol
LogP3.49
Rot. Bonds4

About (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one

(1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one (PubChem CID 57032016) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one
PubChem CID57032016
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one
SMILESCC[C@@]12CC[C@H](O)[C@@H](C=C[C@@H](O)C3CCCCC3)[C@@H]1C(C)C2=O
InChIInChI=1S/C20H32O3/c1-3-20-12-11-17(22)15(18(20)13(2)19(20)23)9-10-16(21)14-7-5-4-6-8-14/h9-10,13-18,21-22H,3-8,11-12H2,1-2H3/t13?,15-,16-,17+,18+,20-/m1/s1
InChIKeyBROVPNRICMCYCN-WCMKUVCDSA-N
XLogP3.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one with MolForge

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Related Compounds

(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
(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
(1S,2R,3R,6S)-2-[(3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 57103776
(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
CID 18642693
(1S,2S,3S,6R)-2-[(3R)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-hexyl-3-hydroxybicyclo[4.2.0]octan-7-one
CID 57042761
(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
(1'S,2'R,3'R,6'R)-2'-[(E,3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6'-ethoxy-8'-methylspiro[1,3-dioxolane-2,7'-bicyclo[4.2.0]octane]-3'-ol
CID 70404327
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
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
4-[(1S,2S,3S,6R)-2-[(E)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 67929540
(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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (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) is (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one is CC[C@@]12CC[C@H](O)[C@@H](C=C[C@@H](O)C3CCCCC3)[C@@H]1C(C)C2=O.
What is the InChIKey of (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is BROVPNRICMCYCN-WCMKUVCDSA-N. The full InChI is InChI=1S/C20H32O3/c1-3-20-12-11-17(22)15(18(20)13(2)19(20)23)9-10-16(21)14-7-5-4-6-8-14/h9-10,13-18,21-22H,3-8,11-12H2,1-2H3/t13?,15-,16-,17+,18+,20-/m1/s1.
What are the key properties of (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one?
(1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 320.47 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-enyl]-6-ethyl-3-hydroxy-8-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 57032016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).