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

C21H30O5 — CID 154496106

IUPAC(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(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@](O)(CC=C(C)C)C1=O
InChIInChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/t14-,21-/m1/s1
InChIKeyLDXMPKMQIKGJFN-SPLOXXLWSA-N
MW362.47 g/mol
LogP4.25
Rot. Bonds7

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

(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 154496106) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID154496106
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(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@](O)(CC=C(C)C)C1=O
InChIInChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/t14-,21-/m1/s1
InChIKeyLDXMPKMQIKGJFN-SPLOXXLWSA-N
XLogP4.25
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.25
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 (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-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
Isohumulone
CID 93090
(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
Cohumulone
CID 196915
(4R,5S,6R)-4,5,6-trihydroxy-5-methyl-2-(6-methylhepta-1,5-dien-2-yl)cyclohex-2-en-1-one
CID 11230906
5,6-Dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-en-1-yl)cyclohex-4-ene-1,3-dione
CID 160467
Hop, Humulus lupulus, ext.
CID 23308253
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
3,5,6-Trihydroxy-4,6-bis(3-methyl-2-buten-1-yl)-2-(3-methyl-1-oxobutyl)-2,4-cyclohexadien-1-one
CID 549481

Frequently Asked Questions

What is the IUPAC name of (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 154496106) is (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(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@](O)(CC=C(C)C)C1=O.
What is the InChIKey of (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is LDXMPKMQIKGJFN-SPLOXXLWSA-N. The full InChI is InChI=1S/C21H30O5/c1-7-14(6)17(22)16-18(23)15(9-8-12(2)3)19(24)21(26,20(16)25)11-10-13(4)5/h8,10,14,23-24,26H,7,9,11H2,1-6H3/t14-,21-/m1/s1.
What are the key properties of (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
(6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 362.47 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-3,5,6-trihydroxy-2-[(2R)-2-methylbutanoyl]-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 154496106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).