(1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one

C15H24O3 — CID 45267094

IUPAC(1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one
SMILESC/C1=C/[C@H](O)C(=O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1
InChIInChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-13,16-17H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,13-/m0/s1
InChIKeyQTBPNYPDBIVMPW-ZXQNTJINSA-N
MW252.35 g/mol
LogP1.93
Rot. Bonds1

About (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one

(1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one (PubChem CID 45267094) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one.

Molecular Properties

Compound Name(1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one
PubChem CID45267094
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one
SMILESC/C1=C/[C@H](O)C(=O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1
InChIInChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-13,16-17H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,13-/m0/s1
InChIKeyQTBPNYPDBIVMPW-ZXQNTJINSA-N
XLogP1.93
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one?
The IUPAC name of (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one (CID 45267094) is (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one.
What is the SMILES notation for (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one?
The canonical SMILES for (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one is C/C1=C/[C@H](O)C(=O)[C@@H](CO)[C@@H]2CC(C)(C)[C@H]2CC1.
What is the InChIKey of (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one?
The InChIKey is QTBPNYPDBIVMPW-ZXQNTJINSA-N. The full InChI is InChI=1S/C15H24O3/c1-9-4-5-12-10(7-15(12,2)3)11(8-16)14(18)13(17)6-9/h6,10-13,16-17H,4-5,7-8H2,1-3H3/b9-6-/t10-,11-,12-,13-/m0/s1.
What are the key properties of (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one?
(1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one has a molecular weight of 252.35 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5Z,9S)-4-hydroxy-2-(hydroxymethyl)-6,10,10-trimethylbicyclo[7.2.0]undec-5-en-3-one is sourced from PubChem (CID 45267094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).