1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one

C27H38O5 — CID 163115244

IUPAC1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one
SMILESCC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)C(O)CC1OC1(C)C
InChIInChI=1S/C27H38O5/c1-17(8-7-9-19(3)24(30)16-25-27(5,6)32-25)12-22(28)13-18(2)10-11-21-15-23(29)14-20(4)26(21)31/h9-10,12,14-15,24-25,29-31H,7-8,11,13,16H2,1-6H3
InChIKeyXFVWZFWNPPFZHK-UHFFFAOYSA-N
MW442.60 g/mol
LogP5.46
Rot. Bonds11

About 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one

1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one (PubChem CID 163115244) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one.

Molecular Properties

Compound Name1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one
PubChem CID163115244
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one
SMILESCC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)C(O)CC1OC1(C)C
InChIInChI=1S/C27H38O5/c1-17(8-7-9-19(3)24(30)16-25-27(5,6)32-25)12-22(28)13-18(2)10-11-21-15-23(29)14-20(4)26(21)31/h9-10,12,14-15,24-25,29-31H,7-8,11,13,16H2,1-6H3
InChIKeyXFVWZFWNPPFZHK-UHFFFAOYSA-N
XLogP5.46
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Three-membered_heterocycle', '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,13R)-1-(2,5-dihydroxy-3-methylphenyl)-13-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-5-one
CID 163188370
(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-trimethyl-12-(4-methylfuran-2-yl)dodeca-2,6,10-trien-5-one
CID 591112
(3E,7E,11E)-13-(2,5-dimethoxy-3-methylphenyl)-1-[(2S)-3,3-dimethyloxiran-2-yl]-3,7,11-trimethyltrideca-3,7,11-triene-2,9-diol
CID 23428279
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,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
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
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
2-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 586428
(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

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one?
The IUPAC name of 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) is 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one.
What is the SMILES notation for 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one?
The canonical SMILES for 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one is CC(=CC(=O)CC(C)=CCc1cc(O)cc(C)c1O)CCC=C(C)C(O)CC1OC1(C)C.
What is the InChIKey of 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one?
The InChIKey is XFVWZFWNPPFZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O5/c1-17(8-7-9-19(3)24(30)16-25-27(5,6)32-25)12-22(28)13-18(2)10-11-21-15-23(29)14-20(4)26(21)31/h9-10,12,14-15,24-25,29-31H,7-8,11,13,16H2,1-6H3.
What are the key properties of 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one?
1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one has a molecular weight of 442.60 g/mol, XLogP of 5.46, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dihydroxy-3-methylphenyl)-13-(3,3-dimethyloxiran-2-yl)-12-hydroxy-3,7,11-trimethyltrideca-2,6,10-trien-5-one is sourced from PubChem (CID 163115244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).