(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

C24H38O3 — CID 118882004

IUPAC(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=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/h10,12,14,19,21,23,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,21-,23-/m1/s1
InChIKeyVNEPRVYGLZLSCJ-JHNSEBGXSA-N
MW374.57 g/mol
LogP5.91
Rot. Bonds9

About (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one

(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (PubChem CID 118882004) 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)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
PubChem CID118882004
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)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
SMILESCOC1=C(C)C(=O)[C@H](C)[C@@H](C/C=C(\C)CC/C=C(\C)CCC=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/h10,12,14,19,21,23,26H,8-9,11,13,15H2,1-7H3/b17-12+,18-14+/t19-,21-,23-/m1/s1
InChIKeyVNEPRVYGLZLSCJ-JHNSEBGXSA-N
XLogP5.91
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 ≤ 55.91
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)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The IUPAC name of (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one (CID 118882004) is (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-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)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The canonical SMILES for (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-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)CCC=C(C)C)[C@H]1O.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
The InChIKey is VNEPRVYGLZLSCJ-JHNSEBGXSA-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/h10,12,14,19,21,23,26H,8-9,11,13,15H2,1-7H3/b17-12+,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)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one?
(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one has a molecular weight of 374.57 g/mol, XLogP of 5.91, 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)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118882004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).