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

C20H30O3 — CID 18642918

IUPAC(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
SMILESCCC1C(=O)[C@@]2(C)CC[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C20H30O3/c1-3-14-18-15(17(22)11-12-20(18,2)19(14)23)9-10-16(21)13-7-5-4-6-8-13/h13-18,21-22H,3-8,11-12H2,1-2H3/t14?,15-,16+,17+,18+,20-/m0/s1
InChIKeyUVIBUZAKFYGITN-BKLCHFRLSA-N
MW318.46 g/mol
LogP2.93
Rot. Bonds2

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

(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 18642918) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID18642918
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
SMILESCCC1C(=O)[C@@]2(C)CC[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]12
InChIInChI=1S/C20H30O3/c1-3-14-18-15(17(22)11-12-20(18,2)19(14)23)9-10-16(21)13-7-5-4-6-8-13/h13-18,21-22H,3-8,11-12H2,1-2H3/t14?,15-,16+,17+,18+,20-/m0/s1
InChIKeyUVIBUZAKFYGITN-BKLCHFRLSA-N
XLogP2.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (CID 18642918) is (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one.
What is the SMILES notation for (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one is CCC1C(=O)[C@@]2(C)CC[C@@H](O)[C@H](C#C[C@@H](O)C3CCCCC3)[C@@H]12.
What is the InChIKey of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is UVIBUZAKFYGITN-BKLCHFRLSA-N. The full InChI is InChI=1S/C20H30O3/c1-3-14-18-15(17(22)11-12-20(18,2)19(14)23)9-10-16(21)13-7-5-4-6-8-13/h13-18,21-22H,3-8,11-12H2,1-2H3/t14?,15-,16+,17+,18+,20-/m0/s1.
What are the key properties of (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
(1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one has a molecular weight of 318.46 g/mol, XLogP of 2.93, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,6S)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one is sourced from PubChem (CID 18642918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).