(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione

C28H40O5 — CID 102393928

IUPAC(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(=O)[C@@H](O)C=C(C)C)c1
InChIInChI=1S/C28H40O5/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/h11,13-14,16-17,21,26,30-31H,8-10,12,15H2,1-7H3/b19-14+,20-11+/t21?,26-/m0/s1
InChIKeyHBKSTRSDLUAESY-YZAHWUMRSA-N
MW456.62 g/mol
LogP5.81
Rot. Bonds13

About (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione

(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione (PubChem CID 102393928) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione.

Molecular Properties

Compound Name(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
PubChem CID102393928
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione
SMILESCOc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(=O)[C@@H](O)C=C(C)C)c1
InChIInChI=1S/C28H40O5/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/h11,13-14,16-17,21,26,30-31H,8-10,12,15H2,1-7H3/b19-14+,20-11+/t21?,26-/m0/s1
InChIKeyHBKSTRSDLUAESY-YZAHWUMRSA-N
XLogP5.81
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.62
LogP ≤ 55.81
H-Bond Donors ≤ 52
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,6E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6-diene-5,12-dione
CID 5373289
5,12-dihydroxy-16-(2-hydroxy-5-methoxy-3-methylphenyl)-2,6,10,14-tetramethylhexadeca-2,10,14-trien-4-one
CID 74051976
(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)-3,7,11,15-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
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
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,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
(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-[5-hydroxy-2-[(3S,6E,11S,13S)-13-hydroxy-3,7,11,15-tetramethyl-12-oxohexadeca-1,6,14-trien-3-yl]oxyphenyl]acetate
CID 163040277
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-hydroxy-5-methoxy-3-methylphenyl)propan-2-one
CID 84665339

Frequently Asked Questions

What is the IUPAC name of (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione?
The IUPAC name of (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) is (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione.
What is the SMILES notation for (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione?
The canonical SMILES for (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione is COc1cc(C)c(O)c(C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(=O)[C@@H](O)C=C(C)C)c1.
What is the InChIKey of (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione?
The InChIKey is HBKSTRSDLUAESY-YZAHWUMRSA-N. The full InChI is InChI=1S/C28H40O5/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/h11,13-14,16-17,21,26,30-31H,8-10,12,15H2,1-7H3/b19-14+,20-11+/t21?,26-/m0/s1.
What are the key properties of (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione?
(2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione has a molecular weight of 456.62 g/mol, XLogP of 5.81, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,6E,13S)-13-hydroxy-1-(2-hydroxy-5-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,14-triene-5,12-dione is sourced from PubChem (CID 102393928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).