4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one

C25H34O3 — CID 163179970

IUPAC4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one
SMILESCC(=CCCC(C)C1=CCC2(C)CC3C(C)=CC(=O)C34C(CO)=CCC124)CO
InChIInChI=1S/C25H34O3/c1-16(14-26)6-5-7-17(2)20-9-10-23(4)13-21-18(3)12-22(28)25(21)19(15-27)8-11-24(20,23)25/h6,8-9,12,17,21,26-27H,5,7,10-11,13-15H2,1-4H3
InChIKeyYSOIQLPFZKORKR-UHFFFAOYSA-N
MW382.54 g/mol
LogP4.52
Rot. Bonds6

About 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one

4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one (PubChem CID 163179970) has the molecular formula C25H34O3 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one
PubChem CID163179970
Molecular FormulaC25H34O3
Molecular Weight382.54 g/mol
Exact Mass382.25
IUPAC Name4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one
SMILESCC(=CCCC(C)C1=CCC2(C)CC3C(C)=CC(=O)C34C(CO)=CCC124)CO
InChIInChI=1S/C25H34O3/c1-16(14-26)6-5-7-17(2)20-9-10-23(4)13-21-18(3)12-22(28)25(21)19(15-27)8-11-24(20,23)25/h6,8-9,12,17,21,26-27H,5,7,10-11,13-15H2,1-4H3
InChIKeyYSOIQLPFZKORKR-UHFFFAOYSA-N
XLogP4.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.54
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one?
The IUPAC name of 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one (CID 163179970) is 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one.
What is the SMILES notation for 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one?
The canonical SMILES for 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one is CC(=CCCC(C)C1=CCC2(C)CC3C(C)=CC(=O)C34C(CO)=CCC124)CO.
What is the InChIKey of 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one?
The InChIKey is YSOIQLPFZKORKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34O3/c1-16(14-26)6-5-7-17(2)20-9-10-23(4)13-21-18(3)12-22(28)25(21)19(15-27)8-11-24(20,23)25/h6,8-9,12,17,21,26-27H,5,7,10-11,13-15H2,1-4H3.
What are the key properties of 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one?
4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one has a molecular weight of 382.54 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-14-(7-hydroxy-6-methylhept-5-en-2-yl)-8,11-dimethyltetracyclo[9.3.0.01,5.05,9]tetradeca-3,7,13-trien-6-one is sourced from PubChem (CID 163179970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).