3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one

C31H38O4 — CID 53325483

IUPAC3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCOC1=C(CC=C(C)C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C31H38O4/c1-21(2)13-15-25-28(33)27(26(32)16-14-24-11-9-8-10-12-24)29(34)31(30(25)35-7,19-17-22(3)4)20-18-23(5)6/h8-14,16-18,33H,15,19-20H2,1-7H3/b16-14+
InChIKeyAMQAKUNNWWKAHP-JQIJEIRASA-N
MW474.64 g/mol
LogP7.62
Rot. Bonds10

About 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one

3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (PubChem CID 53325483) has the molecular formula C31H38O4 and a molecular weight of 474.64 g/mol. Its IUPAC name is 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
PubChem CID53325483
Molecular FormulaC31H38O4
Molecular Weight474.64 g/mol
Exact Mass474.28
IUPAC Name3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one
SMILESCOC1=C(CC=C(C)C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CC=C(C)C)CC=C(C)C
InChIInChI=1S/C31H38O4/c1-21(2)13-15-25-28(33)27(26(32)16-14-24-11-9-8-10-12-24)29(34)31(30(25)35-7,19-17-22(3)4)20-18-23(5)6/h8-14,16-18,33H,15,19-20H2,1-7H3/b16-14+
InChIKeyAMQAKUNNWWKAHP-JQIJEIRASA-N
XLogP7.62
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one (CID 53325483) is 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is COC1=C(CC=C(C)C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(CC=C(C)C)CC=C(C)C.
What is the InChIKey of 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
The InChIKey is AMQAKUNNWWKAHP-JQIJEIRASA-N. The full InChI is InChI=1S/C31H38O4/c1-21(2)13-15-25-28(33)27(26(32)16-14-24-11-9-8-10-12-24)29(34)31(30(25)35-7,19-17-22(3)4)20-18-23(5)6/h8-14,16-18,33H,15,19-20H2,1-7H3/b16-14+.
What are the key properties of 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one?
3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one has a molecular weight of 474.64 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-methoxy-4,6,6-tris(3-methylbut-2-enyl)-2-[(E)-3-phenylprop-2-enoyl]cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 53325483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).