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

C28H40O6 — CID 162881967

IUPAC(1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione
SMILESCOc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCC[C@@H](C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C28H40O6/c1-19(9-8-10-20(2)25(31)12-13-27(4,5)32)15-24(30)18-28(6,33)14-11-22-17-23(29)16-21(3)26(22)34-7/h11-17,20,29,32-33H,8-10,18H2,1-7H3/b13-12+,14-11+,19-15+/t20-,28+/m1/s1
InChIKeyKQMOBTZIZPBRGT-KHTUPFEYSA-N
MW472.62 g/mol
LogP5.08
Rot. Bonds13

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

(1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione (PubChem CID 162881967) has the molecular formula C28H40O6 and a molecular weight of 472.62 g/mol. Its IUPAC name is (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione.

Molecular Properties

Compound Name(1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione
PubChem CID162881967
Molecular FormulaC28H40O6
Molecular Weight472.62 g/mol
Exact Mass472.28
IUPAC Name(1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione
SMILESCOc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCC[C@@H](C)C(=O)/C=C/C(C)(C)O
InChIInChI=1S/C28H40O6/c1-19(9-8-10-20(2)25(31)12-13-27(4,5)32)15-24(30)18-28(6,33)14-11-22-17-23(29)16-21(3)26(22)34-7/h11-17,20,29,32-33H,8-10,18H2,1-7H3/b13-12+,14-11+,19-15+/t20-,28+/m1/s1
InChIKeyKQMOBTZIZPBRGT-KHTUPFEYSA-N
XLogP5.08
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.62
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione?
The IUPAC name of (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione (CID 162881967) is (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione.
What is the SMILES notation for (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione?
The canonical SMILES for (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione is COc1c(C)cc(O)cc1/C=C/[C@](C)(O)CC(=O)/C=C(\C)CCC[C@@H](C)C(=O)/C=C/C(C)(C)O.
What is the InChIKey of (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione?
The InChIKey is KQMOBTZIZPBRGT-KHTUPFEYSA-N. The full InChI is InChI=1S/C28H40O6/c1-19(9-8-10-20(2)25(31)12-13-27(4,5)32)15-24(30)18-28(6,33)14-11-22-17-23(29)16-21(3)26(22)34-7/h11-17,20,29,32-33H,8-10,18H2,1-7H3/b13-12+,14-11+,19-15+/t20-,28+/m1/s1.
What are the key properties of (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione?
(1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione has a molecular weight of 472.62 g/mol, XLogP of 5.08, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3R,6E,11R,13E)-3,15-dihydroxy-1-(5-hydroxy-2-methoxy-3-methylphenyl)-3,7,11,15-tetramethylhexadeca-1,6,13-triene-5,12-dione is sourced from PubChem (CID 162881967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).