1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione

C27H38O6 — CID 163021208

IUPAC1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
SMILESCC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCCC(C)(O)C(=O)C=CC(C)(C)O
InChIInChI=1S/C27H38O6/c1-18(8-7-12-27(6,33)24(30)11-13-26(4,5)32)14-22(28)15-19(2)9-10-21-17-23(29)16-20(3)25(21)31/h9,11,13-14,16-17,29,31-33H,7-8,10,12,15H2,1-6H3
InChIKeyHIAUAVCLJAHRLO-UHFFFAOYSA-N
MW458.60 g/mol
LogP4.62
Rot. Bonds12

About 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione

1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione (PubChem CID 163021208) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione.

Molecular Properties

Compound Name1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
PubChem CID163021208
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
SMILESCC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCCC(C)(O)C(=O)C=CC(C)(C)O
InChIInChI=1S/C27H38O6/c1-18(8-7-12-27(6,33)24(30)11-13-26(4,5)32)14-22(28)15-19(2)9-10-21-17-23(29)16-20(3)25(21)31/h9,11,13-14,16-17,29,31-33H,7-8,10,12,15H2,1-6H3
InChIKeyHIAUAVCLJAHRLO-UHFFFAOYSA-N
XLogP4.62
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.60
LogP ≤ 54.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

1-(2,5-dihydroxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 162848992
(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
(2E,6E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6-diene-5,12-dione
CID 5373289
(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)-3,7,11-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
CID 591112
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
(2E,6Z)-10-[(2R,3R,5S)-3-hydroxy-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7-dimethyldeca-2,6-dien-5-one
CID 127051028
(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
CID 102393928
2-(11-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,9,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 74052006
(2E,5E,9E)-2-[2-(2,5-dihydroxy-3-methylphenyl)ethylidene]-6,10,14-trimethylpentadeca-5,9,13-trienoic acid
CID 69417049
2-methyl-6-(3,7,11-trimethyldodeca-2,6,10-trienyl)benzene-1,4-diol
CID 74960803
5-hydroxy-2-[(4Z,8E)-10-(5-hydroxy-2-methoxy-3-methylphenyl)-4,8-dimethyl-6-oxodeca-4,8-dienyl]-2,6,6-trimethyloxan-3-one
CID 6481822

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
The IUPAC name of 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione (CID 163021208) is 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione.
What is the SMILES notation for 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
The canonical SMILES for 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione is CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCCC(C)(O)C(=O)C=CC(C)(C)O.
What is the InChIKey of 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
The InChIKey is HIAUAVCLJAHRLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6/c1-18(8-7-12-27(6,33)24(30)11-13-26(4,5)32)14-22(28)15-19(2)9-10-21-17-23(29)16-20(3)25(21)31/h9,11,13-14,16-17,29,31-33H,7-8,10,12,15H2,1-6H3.
What are the key properties of 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione has a molecular weight of 458.60 g/mol, XLogP of 4.62, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-3-methylphenyl)-11,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione is sourced from PubChem (CID 163021208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).