1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one

C27H34O4 — CID 591112

IUPAC1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
SMILESCC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)Cc1cc(C)co1
InChIInChI=1S/C27H34O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,29-30H,6-7,10,12-13H2,1-5H3
InChIKeyBNCKLSYUMPIDKU-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.67
Rot. Bonds10

About 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one

1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one (PubChem CID 591112) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one.

Molecular Properties

Compound Name1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
PubChem CID591112
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Name1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
SMILESCC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)Cc1cc(C)co1
InChIInChI=1S/C27H34O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,29-30H,6-7,10,12-13H2,1-5H3
InChIKeyBNCKLSYUMPIDKU-UHFFFAOYSA-N
XLogP6.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,6E,10E,14Z)-1-(2,5-dihydroxy-3-methylphenyl)-16-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 10093983
1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 162848992
2-[(2E,6E,10E)-5-hydroxy-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trienyl]-6-methylbenzene-1,4-diol
CID 14033289
(2E,6E,10E,13R)-1-(2,5-dihydroxy-3-methylphenyl)-13-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 163188370
1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one
CID 163115244
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
CID 163021208
(2E,5E,9E)-2-[2-(2,5-dihydroxy-3-methylphenyl)ethylidene]-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 69417049
2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 586428
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 74052006
(2E,6E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6-diene-5,12-dione
CID 5373289

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one?
The IUPAC name of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one (CID 591112) is 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one.
What is the SMILES notation for 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one?
The canonical SMILES for 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one is CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)Cc1cc(C)co1.
What is the InChIKey of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one?
The InChIKey is BNCKLSYUMPIDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-18(7-6-8-19(2)13-26-14-21(4)17-31-26)11-24(28)12-20(3)9-10-23-16-25(29)15-22(5)27(23)30/h8-9,11,14-17,29-30H,6-7,10,12-13H2,1-5H3.
What are the key properties of 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one?
1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one has a molecular weight of 422.57 g/mol, XLogP of 6.67, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-3-methylphenyl)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one is sourced from PubChem (CID 591112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).