3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C31H46O5 — CID 155557644

IUPAC3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C(=O)C1=C(O)C([C@@H]2C=C(C(C)C)CC[C@]2(C)O)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C31H46O5/c1-10-21(8)26(32)25-27(33)24(23-17-22(20(6)7)13-14-30(23,9)36)28(34)31(29(25)35,15-11-18(2)3)16-12-19(4)5/h11-12,17,20-21,23,33-34,36H,10,13-16H2,1-9H3/t21?,23-,30-/m0/s1
InChIKeyVHVLIYAWOCWSDG-LULYYXHJSA-N
MW498.70 g/mol
LogP7.25
Rot. Bonds9

About 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 155557644) has the molecular formula C31H46O5 and a molecular weight of 498.70 g/mol. Its IUPAC name is 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID155557644
Molecular FormulaC31H46O5
Molecular Weight498.70 g/mol
Exact Mass498.33
IUPAC Name3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCCC(C)C(=O)C1=C(O)C([C@@H]2C=C(C(C)C)CC[C@]2(C)O)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O
InChIInChI=1S/C31H46O5/c1-10-21(8)26(32)25-27(33)24(23-17-22(20(6)7)13-14-30(23,9)36)28(34)31(29(25)35,15-11-18(2)3)16-12-19(4)5/h11-12,17,20-21,23,33-34,36H,10,13-16H2,1-9H3/t21?,23-,30-/m0/s1
InChIKeyVHVLIYAWOCWSDG-LULYYXHJSA-N
XLogP7.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.70
LogP ≤ 57.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)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

Related Compounds

Lupulone
CID 68051
Humulone
CID 442911
Colupulone
CID 373677
Cohumulone
CID 196915
(6S)-3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CID 72625
Hop, Humulus lupulus, ext.
CID 23308253
5-Hydroxy-4,6,6-tris(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione
CID 57965774
3,5,6-Trihydroxy-2-(2-methylbutanoyl)-4,6-bis(3-methylbut-2-en-1-yl)cyclohexa-2,4-dien-1-one
CID 193681
Adlupulone
CID 9909740
3,5-dihydroxy-4-[(1R,2R,5S)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 122178962
3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 132555337
3,5-dihydroxy-4-[(1S,2S,5R)-2-hydroxy-2-methyl-5-prop-1-en-2-ylcyclohexyl]-2-(3-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 155513354

Frequently Asked Questions

What is the IUPAC name of 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 155557644) is 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CCC(C)C(=O)C1=C(O)C([C@@H]2C=C(C(C)C)CC[C@]2(C)O)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O.
What is the InChIKey of 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is VHVLIYAWOCWSDG-LULYYXHJSA-N. The full InChI is InChI=1S/C31H46O5/c1-10-21(8)26(32)25-27(33)24(23-17-22(20(6)7)13-14-30(23,9)36)28(34)31(29(25)35,15-11-18(2)3)16-12-19(4)5/h11-12,17,20-21,23,33-34,36H,10,13-16H2,1-9H3/t21?,23-,30-/m0/s1.
What are the key properties of 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 498.70 g/mol, XLogP of 7.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dihydroxy-4-[(1S,6S)-6-hydroxy-6-methyl-3-propan-2-ylcyclohex-2-en-1-yl]-2-(2-methylbutanoyl)-6,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 155557644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).