[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate

C27H44O6 — CID 145001962

IUPAC[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCOC1=C(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C(OC(C)=O)C1=O
InChIInChI=1S/C27H44O6/c1-18(14-11-17-27(5,6)32-9)12-10-13-19(2)15-16-22-20(3)24(30-7)26(31-8)23(29)25(22)33-21(4)28/h12,15,20,22,25H,10-11,13-14,16-17H2,1-9H3/b18-12+,19-15+
InChIKeyFUPPYGCJCTZIQQ-XYAZGONESA-N
MW464.64 g/mol
LogP5.92
Rot. Bonds13

About [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate

[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate (PubChem CID 145001962) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate.

Molecular Properties

Compound Name[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate
PubChem CID145001962
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate
SMILESCOC1=C(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C(OC(C)=O)C1=O
InChIInChI=1S/C27H44O6/c1-18(14-11-17-27(5,6)32-9)12-10-13-19(2)15-16-22-20(3)24(30-7)26(31-8)23(29)25(22)33-21(4)28/h12,15,20,22,25H,10-11,13-14,16-17H2,1-9H3/b18-12+,19-15+
InChIKeyFUPPYGCJCTZIQQ-XYAZGONESA-N
XLogP5.92
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The IUPAC name of [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate (CID 145001962) is [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate.
What is the SMILES notation for [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The canonical SMILES for [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate is COC1=C(OC)C(C)C(C/C=C(\C)CC/C=C(\C)CCCC(C)(C)OC)C(OC(C)=O)C1=O.
What is the InChIKey of [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate?
The InChIKey is FUPPYGCJCTZIQQ-XYAZGONESA-N. The full InChI is InChI=1S/C27H44O6/c1-18(14-11-17-27(5,6)32-9)12-10-13-19(2)15-16-22-20(3)24(30-7)26(31-8)23(29)25(22)33-21(4)28/h12,15,20,22,25H,10-11,13-14,16-17H2,1-9H3/b18-12+,19-15+.
What are the key properties of [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate?
[3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate has a molecular weight of 464.64 g/mol, XLogP of 5.92, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethoxy-6-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-5-methyl-2-oxocyclohex-3-en-1-yl] acetate is sourced from PubChem (CID 145001962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).