(1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

C15H22O3 — CID 14396678

IUPAC(1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
SMILESC=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO
InChIInChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13-,15+/m1/s1
InChIKeyYFJGKPLRMWQNGT-XGXDMWQASA-N
MW250.34 g/mol
LogP1.85
Rot. Bonds2

About (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one

(1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one (PubChem CID 14396678) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one.

Molecular Properties

Compound Name(1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
PubChem CID14396678
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
SMILESC=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO
InChIInChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13-,15+/m1/s1
InChIKeyYFJGKPLRMWQNGT-XGXDMWQASA-N
XLogP1.85
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
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'}

Analyze (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one with MolForge

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Related Compounds

12-Hydroxy-chiloscyphone
CID 10243131
15-Hydroxysolavetivone
CID 25200393
[(1S,5Z,9R,10R)-6-(hydroxymethyl)-10-methyl-2-methylidene-7-oxo-10-bicyclo[7.2.0]undec-5-enyl]methyl acetate
CID 15601259
(1R,4Z,9S)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one
CID 13970045
Argutosine B
CID 46930873
(2R,4R,9R,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidenetricyclo[11.2.1.04,9]hexadec-1(16)-ene-10,15-dione
CID 14378403
Oxysolavetivone
CID 74427721
Lychnophoic acid
CID 5459294
(1R,2S,4Z,9S)-2-hydroxy-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid
CID 38359287
Cesputularin E
CID 10062665
(1S,7S,7aS)-1-[2-(hydroxymethyl)prop-2-enoyl]-7,7a-dimethyl-2,3,6,7-tetrahydro-1H-inden-5-one
CID 10586644
Cespitularin F
CID 11120662

Frequently Asked Questions

What is the IUPAC name of (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
The IUPAC name of (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one (CID 14396678) is (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one.
What is the SMILES notation for (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
The canonical SMILES for (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one is C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO.
What is the InChIKey of (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
The InChIKey is YFJGKPLRMWQNGT-XGXDMWQASA-N. The full InChI is InChI=1S/C15H22O3/c1-10-4-3-5-11(8-16)14(18)6-13-12(10)7-15(13,2)9-17/h5,12-13,16-17H,1,3-4,6-9H2,2H3/b11-5-/t12-,13-,15+/m1/s1.
What are the key properties of (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one?
(1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one has a molecular weight of 250.34 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4Z,9S,11R)-4,11-bis(hydroxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undec-4-en-3-one is sourced from PubChem (CID 14396678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).