(1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one

C15H24O2 — CID 26087951

IUPAC(1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
SMILESC=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@H]1CC2(C)C
InChIInChI=1S/C15H24O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12+,13-/m1/s1
InChIKeyBCRCLRXVJYXWBA-FRRDWIJNSA-N
MW236.35 g/mol
LogP2.96
Rot. Bonds1

About (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one

(1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (PubChem CID 26087951) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one.

Molecular Properties

Compound Name(1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
PubChem CID26087951
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one
SMILESC=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@H]1CC2(C)C
InChIInChI=1S/C15H24O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12+,13-/m1/s1
InChIKeyBCRCLRXVJYXWBA-FRRDWIJNSA-N
XLogP2.96
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
The IUPAC name of (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one (CID 26087951) is (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one.
What is the SMILES notation for (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
The canonical SMILES for (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one is C=C1CCC[C@H](CO)C(=O)C[C@@H]2[C@H]1CC2(C)C.
What is the InChIKey of (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
The InChIKey is BCRCLRXVJYXWBA-FRRDWIJNSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-5-4-6-11(9-16)14(17)7-13-12(10)8-15(13,2)3/h11-13,16H,1,4-9H2,2-3H3/t11-,12+,13-/m1/s1.
What are the key properties of (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
(1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one has a molecular weight of 236.35 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,9R)-4-(hydroxymethyl)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undecan-3-one is sourced from PubChem (CID 26087951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).