(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one

C20H32O3 — CID 18642693

IUPAC(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@@]2(C)CC[C@@H](O)[C@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H]12
InChIInChI=1S/C20H32O3/c1-13-18-16(17(22)10-11-20(18,2)19(13)23)9-8-15(21)12-14-6-4-3-5-7-14/h8-9,13-18,21-22H,3-7,10-12H2,1-2H3/b9-8+/t13?,15-,16+,17-,18-,20+/m1/s1
InChIKeyGZFAUXIKYWFXDY-PLNXSPLKSA-N
MW320.47 g/mol
LogP3.49
Rot. Bonds4

About (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one

(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one (PubChem CID 18642693) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
PubChem CID18642693
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one
SMILESCC1C(=O)[C@@]2(C)CC[C@@H](O)[C@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H]12
InChIInChI=1S/C20H32O3/c1-13-18-16(17(22)10-11-20(18,2)19(13)23)9-8-15(21)12-14-6-4-3-5-7-14/h8-9,13-18,21-22H,3-7,10-12H2,1-2H3/b9-8+/t13?,15-,16+,17-,18-,20+/m1/s1
InChIKeyGZFAUXIKYWFXDY-PLNXSPLKSA-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 (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (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) is (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one is CC1C(=O)[C@@]2(C)CC[C@@H](O)[C@H](/C=C/[C@@H](O)CC3CCCCC3)[C@@H]12.
What is the InChIKey of (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one?
The InChIKey is GZFAUXIKYWFXDY-PLNXSPLKSA-N. The full InChI is InChI=1S/C20H32O3/c1-13-18-16(17(22)10-11-20(18,2)19(13)23)9-8-15(21)12-14-6-4-3-5-7-14/h8-9,13-18,21-22H,3-7,10-12H2,1-2H3/b9-8+/t13?,15-,16+,17-,18-,20+/m1/s1.
What are the key properties of (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one?
(1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[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 (1S,2R,3R,6S)-2-[(E,3S)-4-cyclohexyl-3-hydroxybut-1-enyl]-3-hydroxy-6,8-dimethylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).