3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol

C23H38O4 — CID 138465677

IUPAC3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol
SMILESCOC1=C(O)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1O
InChIInChI=1S/C23H38O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24)23(27-6)22(26)21(19)25/h9,11,13,18-21,24-26H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyKZCIJULVNVXANX-IUBLYSDUSA-N
MW378.55 g/mol
LogP5.20
Rot. Bonds9

About 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol

3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol (PubChem CID 138465677) has the molecular formula C23H38O4 and a molecular weight of 378.55 g/mol. Its IUPAC name is 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol.

Molecular Properties

Compound Name3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol
PubChem CID138465677
Molecular FormulaC23H38O4
Molecular Weight378.55 g/mol
Exact Mass378.28
IUPAC Name3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol
SMILESCOC1=C(O)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1O
InChIInChI=1S/C23H38O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24)23(27-6)22(26)21(19)25/h9,11,13,18-21,24-26H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyKZCIJULVNVXANX-IUBLYSDUSA-N
XLogP5.20
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.55
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol?
The IUPAC name of 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol (CID 138465677) is 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol.
What is the SMILES notation for 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol?
The canonical SMILES for 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol is COC1=C(O)C(O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)C1O.
What is the InChIKey of 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol?
The InChIKey is KZCIJULVNVXANX-IUBLYSDUSA-N. The full InChI is InChI=1S/C23H38O4/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19-18(5)20(24)23(27-6)22(26)21(19)25/h9,11,13,18-21,24-26H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+.
What are the key properties of 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol?
3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol has a molecular weight of 378.55 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-methyl-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,2,4-triol is sourced from PubChem (CID 138465677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).