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

C28H40O5 — CID 14412730

IUPAC(2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
SMILESCOc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15+,20-11+
InChIKeySOAOSAITFDKYRN-BBIUQFCLSA-N
MW456.62 g/mol
LogP5.81
Rot. Bonds13

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

(2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione (PubChem CID 14412730) has the molecular formula C28H40O5 and a molecular weight of 456.62 g/mol. Its IUPAC name is (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione.

Molecular Properties

Compound Name(2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
PubChem CID14412730
Molecular FormulaC28H40O5
Molecular Weight456.62 g/mol
Exact Mass456.29
IUPAC Name(2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione
SMILESCOc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15+,20-11+
InChIKeySOAOSAITFDKYRN-BBIUQFCLSA-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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Frequently Asked Questions

What is the IUPAC name of (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
The IUPAC name of (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione (CID 14412730) is (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione.
What is the SMILES notation for (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
The canonical SMILES for (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione is COc1c(C)cc(O)cc1C/C=C(\C)CC(=O)/C=C(\C)CCCC(C)C(=O)/C=C/C(C)(C)O.
What is the InChIKey of (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
The InChIKey is SOAOSAITFDKYRN-BBIUQFCLSA-N. The full InChI is InChI=1S/C28H40O5/c1-19(9-8-10-21(3)26(31)13-14-28(5,6)32)15-24(29)16-20(2)11-12-23-18-25(30)17-22(4)27(23)33-7/h11,13-15,17-18,21,30,32H,8-10,12,16H2,1-7H3/b14-13+,19-15+,20-11+.
What are the key properties of (2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione?
(2E,6E,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-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,13E)-15-hydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-2,6,13-triene-5,12-dione is sourced from PubChem (CID 14412730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).