5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one

C23H36O5 — CID 162815815

IUPAC5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
SMILESCOC1=CC(O)C(CC=C(C)CCC=C(C)CC(O)C=C(C)CO)C(C)C1=O
InChIInChI=1S/C23H36O5/c1-15(7-6-8-16(2)11-19(25)12-17(3)14-24)9-10-20-18(4)23(27)22(28-5)13-21(20)26/h8-9,12-13,18-21,24-26H,6-7,10-11,14H2,1-5H3
InChIKeyBISKIPFYEROROF-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.47
Rot. Bonds10

About 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one

5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one (PubChem CID 162815815) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
PubChem CID162815815
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one
SMILESCOC1=CC(O)C(CC=C(C)CCC=C(C)CC(O)C=C(C)CO)C(C)C1=O
InChIInChI=1S/C23H36O5/c1-15(7-6-8-16(2)11-19(25)12-17(3)14-24)9-10-20-18(4)23(27)22(28-5)13-21(20)26/h8-9,12-13,18-21,24-26H,6-7,10-11,14H2,1-5H3
InChIKeyBISKIPFYEROROF-UHFFFAOYSA-N
XLogP3.47
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one (CID 162815815) is 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one is COC1=CC(O)C(CC=C(C)CCC=C(C)CC(O)C=C(C)CO)C(C)C1=O.
What is the InChIKey of 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
The InChIKey is BISKIPFYEROROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5/c1-15(7-6-8-16(2)11-19(25)12-17(3)14-24)9-10-20-18(4)23(27)22(28-5)13-21(20)26/h8-9,12-13,18-21,24-26H,6-7,10-11,14H2,1-5H3.
What are the key properties of 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one?
5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one has a molecular weight of 392.54 g/mol, XLogP of 3.47, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9,12-dihydroxy-3,7,11-trimethyldodeca-2,6,10-trienyl)-4-hydroxy-2-methoxy-6-methylcyclohex-2-en-1-one is sourced from PubChem (CID 162815815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).