5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one

C28H42O5 — CID 74051976

IUPAC5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one
SMILESCOc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(O)C(=O)C=C(C)C)c1
InChIInChI=1S/C28H42O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,24,28-29,31-32H,8-10,12,15H2,1-7H3
InChIKeyOPMIANAFVKJUGQ-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.60
Rot. Bonds13

About 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one

5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one (PubChem CID 74051976) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one.

Molecular Properties

Compound Name5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one
PubChem CID74051976
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Name5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one
SMILESCOc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(O)C(=O)C=C(C)C)c1
InChIInChI=1S/C28H42O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,24,28-29,31-32H,8-10,12,15H2,1-7H3
InChIKeyOPMIANAFVKJUGQ-UHFFFAOYSA-N
XLogP5.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2E,5R,6E,10E,12R)-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraene-5,12-diol
CID 10836937
(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
13-(2,5-dimethoxy-3-methylphenyl)-1-(3,3-dimethyloxiran-2-yl)-9-hydroxy-3,7,11-trimethyltrideca-7,11-dien-2-one
CID 74052779
2-(5-hydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 72726465
(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-(5,16-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)-6-methylbenzene-1,4-diol
CID 586428
(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-hydroxy-5-methoxy-3-methylphenyl)propan-2-one
CID 84665339
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)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6-diene-5,12-dione
CID 5373289
(E)-6-(2-hydroxy-5-methoxy-3-methylphenyl)-1-[(1S,2S)-2-(4-hydroxy-4-methylpentanoyl)-1,2-dimethylcyclopentyl]-4-methylhex-4-en-2-one
CID 162985797
methyl 2-amino-3-(2-hydroxy-5-methoxy-3-methylphenyl)propanoate
CID 170884303

Frequently Asked Questions

What is the IUPAC name of 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one?
The IUPAC name of 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one (CID 74051976) is 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one.
What is the SMILES notation for 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one?
The canonical SMILES for 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one is COc1cc(C)c(O)c(CC=C(C)CC(O)C=C(C)CCCC(C)C(O)C(=O)C=C(C)C)c1.
What is the InChIKey of 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one?
The InChIKey is OPMIANAFVKJUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/c1-18(2)13-26(30)28(32)21(5)10-8-9-19(3)14-24(29)15-20(4)11-12-23-17-25(33-7)16-22(6)27(23)31/h11,13-14,16-17,21,24,28-29,31-32H,8-10,12,15H2,1-7H3.
What are the key properties of 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one?
5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one has a molecular weight of 458.64 g/mol, XLogP of 5.60, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one is sourced from PubChem (CID 74051976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).