(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one

C24H38O3 — CID 118882005

IUPAC(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)C/C=C/C(C)C)[C@H]1O
InChIInChI=1S/C24H38O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)22(25)20(6)24(27-7)23(21)26/h8,10,12,14,16,19,21,23,26H,9,11,13,15H2,1-7H3/b10-8+,17-12+,18-14+/t19-,21-,23-/m1/s1
InChIKeyPOYKLJFEENOUTM-VIKDENMMSA-N
MW374.57 g/mol
LogP5.77
Rot. Bonds9

About (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one

(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one (PubChem CID 118882005) has the molecular formula C24H38O3 and a molecular weight of 374.57 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one
PubChem CID118882005
Molecular FormulaC24H38O3
Molecular Weight374.57 g/mol
Exact Mass374.28
IUPAC Name(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)C/C=C/C(C)C)[C@H]1O
InChIInChI=1S/C24H38O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)22(25)20(6)24(27-7)23(21)26/h8,10,12,14,16,19,21,23,26H,9,11,13,15H2,1-7H3/b10-8+,17-12+,18-14+/t19-,21-,23-/m1/s1
InChIKeyPOYKLJFEENOUTM-VIKDENMMSA-N
XLogP5.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-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 (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one (CID 118882005) is (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one.
What is the SMILES notation for (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one is COC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)C/C=C/C(C)C)[C@H]1O.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one?
The InChIKey is POYKLJFEENOUTM-VIKDENMMSA-N. The full InChI is InChI=1S/C24H38O3/c1-16(2)10-8-11-17(3)12-9-13-18(4)14-15-21-19(5)22(25)20(6)24(27-7)23(21)26/h8,10,12,14,16,19,21,23,26H,9,11,13,15H2,1-7H3/b10-8+,17-12+,18-14+/t19-,21-,23-/m1/s1.
What are the key properties of (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one?
(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11-trimethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118882005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).