(1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

C20H30O2 — CID 163003643

IUPAC(1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESCC1=CCC(=O)C(CO)=C[C@@H]2[C@@H](CCC(C)=CCC1)C2(C)C
InChIInChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12,17-18,21H,5,7-8,10-11,13H2,1-4H3/t17-,18-/m1/s1
InChIKeyAIJPLLCYKKDRHR-QZTJIDSGSA-N
MW302.46 g/mol
LogP4.60
Rot. Bonds1

About (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one

(1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (PubChem CID 163003643) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.

Molecular Properties

Compound Name(1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
PubChem CID163003643
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one
SMILESCC1=CCC(=O)C(CO)=C[C@@H]2[C@@H](CCC(C)=CCC1)C2(C)C
InChIInChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12,17-18,21H,5,7-8,10-11,13H2,1-4H3/t17-,18-/m1/s1
InChIKeyAIJPLLCYKKDRHR-QZTJIDSGSA-N
XLogP4.60
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.60
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,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The IUPAC name of (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one (CID 163003643) is (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one.
What is the SMILES notation for (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The canonical SMILES for (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is CC1=CCC(=O)C(CO)=C[C@@H]2[C@@H](CCC(C)=CCC1)C2(C)C.
What is the InChIKey of (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
The InChIKey is AIJPLLCYKKDRHR-QZTJIDSGSA-N. The full InChI is InChI=1S/C20H30O2/c1-14-6-5-7-15(2)9-11-19(22)16(13-21)12-18-17(10-8-14)20(18,3)4/h6,9,12,17-18,21H,5,7-8,10-11,13H2,1-4H3/t17-,18-/m1/s1.
What are the key properties of (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one?
(1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one has a molecular weight of 302.46 g/mol, XLogP of 4.60, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,14R)-3-(hydroxymethyl)-7,11,15,15-tetramethylbicyclo[12.1.0]pentadeca-2,6,10-trien-4-one is sourced from PubChem (CID 163003643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).