(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one

C15H22O3 — CID 162929008

IUPAC(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
SMILESC=C1C(=O)CC2[C@H](C[C@]2(C)CO)C(=C)CC[C@H]1O
InChIInChI=1S/C15H22O3/c1-9-4-5-13(17)10(2)14(18)6-12-11(9)7-15(12,3)8-16/h11-13,16-17H,1-2,4-8H2,3H3/t11-,12?,13-,15-/m1/s1
InChIKeyJOPKITGVIQRWBI-HTYKBFHYSA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds1

About (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one

(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one (PubChem CID 162929008) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one.

Molecular Properties

Compound Name(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
PubChem CID162929008
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
SMILESC=C1C(=O)CC2[C@H](C[C@]2(C)CO)C(=C)CC[C@H]1O
InChIInChI=1S/C15H22O3/c1-9-4-5-13(17)10(2)14(18)6-12-11(9)7-15(12,3)8-16/h11-13,16-17H,1-2,4-8H2,3H3/t11-,12?,13-,15-/m1/s1
InChIKeyJOPKITGVIQRWBI-HTYKBFHYSA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1R,5R,9R,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one
CID 162929007
[(1R,5Z,9R)-6,10-dimethyl-2-methylidene-10-bicyclo[7.2.0]undec-5-enyl]methanol
CID 91747230
[(1S,5Z,10S)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 162917039
5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
CID 3860435
12-(hydroxymethyl)-4,12-dimethyl-5-oxatricyclo[8.2.0.04,6]dodecan-9-one
CID 14543516
4,12,12-trimethyl-9-methylidenetricyclo[8.2.0.04,6]dodecan-5-one
CID 14697674
(1R,5R,6E,9S,10S)-6,10-dimethyl-2-methylidenebicyclo[7.2.0]undec-6-ene-5,10-diol
CID 163105865
(1R,2S,5S,7R,8S)-5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
CID 163041494
5-hydroxy-2,6,6-trimethyl-9-methylidenetricyclo[5.4.0.02,8]undecan-10-one
CID 163041493
(1S,6S,9R)-6,10,10-trimethyl-2-methylidenebicyclo[7.2.0]undecan-5-ol
CID 122525723
1-[(1R,4S,8S)-10,10-dimethyl-7-methylidene-4-bicyclo[6.2.0]decanyl]ethanone
CID 121415673
5a-(hydroxymethyl)-9-methyl-3-methylidene-3a,4,5,6,7,9b-hexahydrobenzo[g][1]benzofuran-2,8-dione
CID 162973480

Frequently Asked Questions

What is the IUPAC name of (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one?
The IUPAC name of (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one (CID 162929008) is (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one.
What is the SMILES notation for (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one?
The canonical SMILES for (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one is C=C1C(=O)CC2[C@H](C[C@]2(C)CO)C(=C)CC[C@H]1O.
What is the InChIKey of (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one?
The InChIKey is JOPKITGVIQRWBI-HTYKBFHYSA-N. The full InChI is InChI=1S/C15H22O3/c1-9-4-5-13(17)10(2)14(18)6-12-11(9)7-15(12,3)8-16/h11-13,16-17H,1-2,4-8H2,3H3/t11-,12?,13-,15-/m1/s1.
What are the key properties of (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one?
(5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one has a molecular weight of 250.34 g/mol, XLogP of 1.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9S,11S)-5-hydroxy-11-(hydroxymethyl)-11-methyl-4,8-dimethylidenebicyclo[7.2.0]undecan-3-one is sourced from PubChem (CID 162929008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).