3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C26H38O4 — CID 154496108

IUPAC3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/t19-/m1/s1
InChIKeyQXPOWGXRDUFAQW-LJQANCHMSA-N
MW414.59 g/mol
LogP6.86
Rot. Bonds9

About 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 154496108) has the molecular formula C26H38O4 and a molecular weight of 414.59 g/mol. Its IUPAC name is 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID154496108
Molecular FormulaC26H38O4
Molecular Weight414.59 g/mol
Exact Mass414.28
IUPAC Name3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/t19-/m1/s1
InChIKeyQXPOWGXRDUFAQW-LJQANCHMSA-N
XLogP6.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.59
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 154496108) is 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC[C@@H](C)C(=O)C1=C(O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is QXPOWGXRDUFAQW-LJQANCHMSA-N. The full InChI is InChI=1S/C26H38O4/c1-9-19(8)22(27)21-23(28)20(11-10-16(2)3)24(29)26(25(21)30,14-12-17(4)5)15-13-18(6)7/h10,12-13,19,28-29H,9,11,14-15H2,1-8H3/t19-/m1/s1.
What are the key properties of 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 414.59 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-2-[(2R)-2-methylbutanoyl]-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 154496108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).