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

C25H40O3 — CID 118528817

IUPAC(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-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)[C@H]1O
InChIInChI=1S/C25H40O3/c1-17(13-10-16-25(5,6)7)11-9-12-18(2)14-15-21-19(3)22(26)20(4)24(28-8)23(21)27/h10-11,14,16,19,21,23,27H,9,12-13,15H2,1-8H3/b16-10+,17-11+,18-14+/t19-,21-,23-/m1/s1
InChIKeyTVOBXQUAIBEODQ-KGWFFTNKSA-N
MW388.59 g/mol
LogP6.16
Rot. Bonds8

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

(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one (PubChem CID 118528817) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-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)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one
PubChem CID118528817
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-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)[C@H]1O
InChIInChI=1S/C25H40O3/c1-17(13-10-16-25(5,6)7)11-9-12-18(2)14-15-21-19(3)22(26)20(4)24(28-8)23(21)27/h10-11,14,16,19,21,23,27H,9,12-13,15H2,1-8H3/b16-10+,17-11+,18-14+/t19-,21-,23-/m1/s1
InChIKeyTVOBXQUAIBEODQ-KGWFFTNKSA-N
XLogP6.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 56.16
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)-3,7,11,11-tetramethyldodeca-2,6,9-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,9E)-3,7,11,11-tetramethyldodeca-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)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one (CID 118528817) is (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-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)-3,7,11,11-tetramethyldodeca-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)-3,7,11,11-tetramethyldodeca-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)[C@H]1O.
What is the InChIKey of (4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one?
The InChIKey is TVOBXQUAIBEODQ-KGWFFTNKSA-N. The full InChI is InChI=1S/C25H40O3/c1-17(13-10-16-25(5,6)7)11-9-12-18(2)14-15-21-19(3)22(26)20(4)24(28-8)23(21)27/h10-11,14,16,19,21,23,27H,9,12-13,15H2,1-8H3/b16-10+,17-11+,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)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one?
(4R,5R,6R)-4-hydroxy-3-methoxy-2,6-dimethyl-5-[(2E,6E,9E)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one has a molecular weight of 388.59 g/mol, XLogP of 6.16, 8 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)-3,7,11,11-tetramethyldodeca-2,6,9-trienyl]cyclohex-2-en-1-one is sourced from PubChem (CID 118528817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).