2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol

C25H44O5 — CID 123718663

IUPAC2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(C)(C)OC)C(C)C1O
InChIInChI=1S/C25H44O5/c1-17(13-10-16-25(4,5)30-8)11-9-12-18(2)14-15-20-19(3)21(26)23(28-6)24(29-7)22(20)27/h11,14,19-22,26-27H,9-10,12-13,15-16H2,1-8H3
InChIKeyDZCZPWGUQIUFFP-UHFFFAOYSA-N
MW424.62 g/mol
LogP5.14
Rot. Bonds12

About 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol

2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol (PubChem CID 123718663) has the molecular formula C25H44O5 and a molecular weight of 424.62 g/mol. Its IUPAC name is 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
PubChem CID123718663
Molecular FormulaC25H44O5
Molecular Weight424.62 g/mol
Exact Mass424.32
IUPAC Name2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol
SMILESCOC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(C)(C)OC)C(C)C1O
InChIInChI=1S/C25H44O5/c1-17(13-10-16-25(4,5)30-8)11-9-12-18(2)14-15-20-19(3)21(26)23(28-6)24(29-7)22(20)27/h11,14,19-22,26-27H,9-10,12-13,15-16H2,1-8H3
InChIKeyDZCZPWGUQIUFFP-UHFFFAOYSA-N
XLogP5.14
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[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
4-hydroxy-5-(11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 66794142
2-methoxy-6-methyl-3-phenylmethoxy-5-(3,7,11-trimethyldodeca-2,6,10-trienyl)cyclohex-2-ene-1,4-diol
CID 123956700
(4S,5S,6S)-3-amino-2,4-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-ol
CID 170328442
2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one
CID 118674624
(6E,10E,14E,16E,18E,20E,22E,26E)-31-methoxy-2,6,10,14,19,23,27,31-octamethyldotriaconta-2,6,10,14,16,18,20,22,26-nonaene
CID 87443150
(4S,5S,6S)-2-methoxy-6-methyl-3-[methyl(thiophen-2-ylmethyl)amino]-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-ene-1,4-diol
CID 130357976
2,4-dihydroxy-3-methoxy-6-methyl-5-[(2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenyl]cyclohex-2-en-1-one;3,6-dihydroxy-2-methoxy-4-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-2,3-dimethoxy-5-[(2E,6E)-11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl]-6-methylcyclohex-2-en-1-one;(E)-6-(2-hydroxy-3,4-dimethoxy-6-methyl-5-oxocyclohex-3-en-1-yl)-4-methylhex-4-enoic acid;4-hydroxy-2,3-dimethoxy-6-methyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-5-[(E)-6-hydroxy-3-methylhex-2-enyl]-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-2,3-dimethoxy-6-methylcyclohex-2-en-1-one;4-hydroxy-3-methoxy-6-methyl-2-(methylamino)-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one;4-hydroxy-2-methoxy-6-methyl-3-methylsulfanyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-2-en-1-one
CID 158878502
(E)-7-methoxy-3,7-dimethyloct-2-enal
CID 14038266
5-[(2E,6E,9Z,10Z)-9-ethylidene-3,7-dimethyltrideca-2,6,10-trienyl]-4-hydroxy-2,3-dimethoxy-6-methylcyclohex-2-en-1-one
CID 167298260
(2R)-1-[(12E,20E)-25-methoxy-4,8,13,17,21,25-hexamethylhexacosa-12,20-dienyl]-2-(3-methylbut-2-enyl)cyclopropane
CID 163410341
[3-chloro-4-methoxy-5-methyl-2-oxo-6-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclohex-3-en-1-yl] acetate
CID 118674734

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol?
The IUPAC name of 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol (CID 123718663) is 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol?
The canonical SMILES for 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol is COC1=C(OC)C(O)C(CC=C(C)CCC=C(C)CCCC(C)(C)OC)C(C)C1O.
What is the InChIKey of 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol?
The InChIKey is DZCZPWGUQIUFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O5/c1-17(13-10-16-25(4,5)30-8)11-9-12-18(2)14-15-20-19(3)21(26)23(28-6)24(29-7)22(20)27/h11,14,19-22,26-27H,9-10,12-13,15-16H2,1-8H3.
What are the key properties of 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol?
2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol has a molecular weight of 424.62 g/mol, XLogP of 5.14, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethoxy-5-(11-methoxy-3,7,11-trimethyldodeca-2,6-dienyl)-6-methylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 123718663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).