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

C20H28O5 — CID 25263060

IUPAC4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESC/C=C\CC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C20H28O5/c1-6-7-8-14-17(22)16(15(21)11-13(4)5)19(24)20(25,18(14)23)10-9-12(2)3/h6-7,9,13,22-23,25H,8,10-11H2,1-5H3/b7-6-
InChIKeyXTNBSBJBFXSZKL-SREVYHEPSA-N
MW348.44 g/mol
LogP3.86
Rot. Bonds7

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

4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 25263060) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID25263060
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Name4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESC/C=C\CC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O
InChIInChI=1S/C20H28O5/c1-6-7-8-14-17(22)16(15(21)11-13(4)5)19(24)20(25,18(14)23)10-9-12(2)3/h6-7,9,13,22-23,25H,8,10-11H2,1-5H3/b7-6-
InChIKeyXTNBSBJBFXSZKL-SREVYHEPSA-N
XLogP3.86
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.86
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'}

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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 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 25263060) is 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is C/C=C\CC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CC(C)C)=C1O.
What is the InChIKey of 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is XTNBSBJBFXSZKL-SREVYHEPSA-N. The full InChI is InChI=1S/C20H28O5/c1-6-7-8-14-17(22)16(15(21)11-13(4)5)19(24)20(25,18(14)23)10-9-12(2)3/h6-7,9,13,22-23,25H,8,10-11H2,1-5H3/b7-6-.
What are the key properties of 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 348.44 g/mol, XLogP of 3.86, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-but-2-enyl]-3,5,6-trihydroxy-2-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 25263060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).