(1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one

C14H22O2 — CID 1493937

IUPAC(1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
SMILESC=C1CC[C@@H]2[C@H](CC2(C)C)C(=O)CC[C@H]1O
InChIInChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyBSFUDCIRZBAPDS-QJPTWQEYSA-N
MW222.33 g/mol
LogP2.71
Rot. Bonds

About (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one

(1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one (PubChem CID 1493937) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one.

Molecular Properties

Compound Name(1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
PubChem CID1493937
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one
SMILESC=C1CC[C@@H]2[C@H](CC2(C)C)C(=O)CC[C@H]1O
InChIInChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12+/m0/s1
InChIKeyBSFUDCIRZBAPDS-QJPTWQEYSA-N
XLogP2.71
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.71
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 (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one?
The IUPAC name of (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one (CID 1493937) is (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one.
What is the SMILES notation for (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one?
The canonical SMILES for (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one is C=C1CC[C@@H]2[C@H](CC2(C)C)C(=O)CC[C@H]1O.
What is the InChIKey of (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one?
The InChIKey is BSFUDCIRZBAPDS-QJPTWQEYSA-N. The full InChI is InChI=1S/C14H22O2/c1-9-4-5-11-10(8-14(11,2)3)13(16)7-6-12(9)15/h10-12,15H,1,4-8H2,2-3H3/t10-,11+,12+/m0/s1.
What are the key properties of (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one?
(1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,9R)-5-hydroxy-10,10-dimethyl-6-methylidenebicyclo[7.2.0]undecan-2-one is sourced from PubChem (CID 1493937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).