8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one

C25H36O2 — CID 163109361

IUPAC8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one
SMILESCC(C)=CC=CC(C)C1CCC2(C)CC3=C(C(=O)CC3C)C(CO)=CCC12
InChIInChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,17-18,20,22,26H,10-15H2,1-5H3
InChIKeyHLMAAMDTIQIBLV-UHFFFAOYSA-N
MW368.56 g/mol
LogP5.80
Rot. Bonds4

About 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one

8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one (PubChem CID 163109361) has the molecular formula C25H36O2 and a molecular weight of 368.56 g/mol. Its IUPAC name is 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one.

Molecular Properties

Compound Name8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one
PubChem CID163109361
Molecular FormulaC25H36O2
Molecular Weight368.56 g/mol
Exact Mass368.27
IUPAC Name8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one
SMILESCC(C)=CC=CC(C)C1CCC2(C)CC3=C(C(=O)CC3C)C(CO)=CCC12
InChIInChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,17-18,20,22,26H,10-15H2,1-5H3
InChIKeyHLMAAMDTIQIBLV-UHFFFAOYSA-N
XLogP5.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.56
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one?
The IUPAC name of 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one (CID 163109361) is 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one.
What is the SMILES notation for 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one?
The canonical SMILES for 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one is CC(C)=CC=CC(C)C1CCC2(C)CC3=C(C(=O)CC3C)C(CO)=CCC12.
What is the InChIKey of 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one?
The InChIKey is HLMAAMDTIQIBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O2/c1-16(2)7-6-8-17(3)20-11-12-25(5)14-21-18(4)13-23(27)24(21)19(15-26)9-10-22(20)25/h6-9,17-18,20,22,26H,10-15H2,1-5H3.
What are the key properties of 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one?
8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one has a molecular weight of 368.56 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one is sourced from PubChem (CID 163109361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).