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

C20H30O3 — CID 18642783

IUPAC(1R,2R,3S,6R)-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-/m1/s1
InChIKeyUVIBUZAKFYGITN-VMKRWPKJSA-N
MW318.46 g/mol
LogP2.93
Rot. Bonds2

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

(1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (PubChem CID 18642783) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one.

Molecular Properties

Compound Name(1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one
PubChem CID18642783
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,2R,3S,6R)-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-/m1/s1
InChIKeyUVIBUZAKFYGITN-VMKRWPKJSA-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 (1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one with MolForge

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Related Compounds

(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
(1R,2R,3S,6R)-8-ethyl-3-hydroxy-2-[(3S)-3-hydroxy-4-phenoxybut-1-ynyl]-6-methylbicyclo[4.2.0]octan-7-one
CID 18642792
(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
4-[(1R,2S,3R,6R)-8-butyl-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57110430
(4Z)-4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 70403756
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-8-methyl-6-propan-2-yl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57042402
methyl (4Z)-4-[(1S,2R,3S,6S)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3-hydroxy-6-methoxy-7-bicyclo[4.2.0]octanylidene]butanoate
CID 70403877
(4E)-4-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 18642749
2-[(3R)-3-cyclopentyl-3-hydroxyprop-1-ynyl]-3-hydroxy-8-methylspiro[bicyclo[4.2.0]octane-7,2'-cyclopentane]-1'-one
CID 70426272
5-[(1S,2R,3S,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-6-ethyl-3-hydroxy-7-bicyclo[4.2.0]octanylidene]pentanoic acid
CID 57230507
4-[(1R,2S,3R,6R)-2-(3-cyclohexyl-3-hydroxyprop-1-ynyl)-3,6-dihydroxy-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57065890
4-[(1S,2R,3S,6R)-8-ethyl-3-hydroxy-2-(3-hydroxydec-1-ynyl)-6-methyl-7-bicyclo[4.2.0]octanylidene]butanoic acid
CID 57230115

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The IUPAC name of (1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one (CID 18642783) is (1R,2R,3S,6R)-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 (1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The canonical SMILES for (1R,2R,3S,6R)-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 (1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
The InChIKey is UVIBUZAKFYGITN-VMKRWPKJSA-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-/m1/s1.
What are the key properties of (1R,2R,3S,6R)-2-[(3S)-3-cyclohexyl-3-hydroxyprop-1-ynyl]-8-ethyl-3-hydroxy-6-methylbicyclo[4.2.0]octan-7-one?
(1R,2R,3S,6R)-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 (1R,2R,3S,6R)-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 18642783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).