(6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

C22H32O5 — CID 44566583

IUPAC(6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)C(C)C(C)C)=C1O
InChIInChI=1S/C22H32O5/c1-12(2)8-9-16-19(24)17(18(23)15(7)14(5)6)21(26)22(27,20(16)25)11-10-13(3)4/h8,10,14-15,24-25,27H,9,11H2,1-7H3/t15?,22-/m0/s1
InChIKeyLRQDPMPUTYLZTA-CEISFSOZSA-N
MW376.49 g/mol
LogP4.50
Rot. Bonds7

About (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one

(6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (PubChem CID 44566583) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name(6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
PubChem CID44566583
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)C(C)C(C)C)=C1O
InChIInChI=1S/C22H32O5/c1-12(2)8-9-16-19(24)17(18(23)15(7)14(5)6)21(26)22(27,20(16)25)11-10-13(3)4/h8,10,14-15,24-25,27H,9,11H2,1-7H3/t15?,22-/m0/s1
InChIKeyLRQDPMPUTYLZTA-CEISFSOZSA-N
XLogP4.50
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.50
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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Frequently Asked Questions

What is the IUPAC name of (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one (CID 44566583) is (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1=C(O)[C@@](O)(CC=C(C)C)C(=O)C(C(=O)C(C)C(C)C)=C1O.
What is the InChIKey of (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
The InChIKey is LRQDPMPUTYLZTA-CEISFSOZSA-N. The full InChI is InChI=1S/C22H32O5/c1-12(2)8-9-16-19(24)17(18(23)15(7)14(5)6)21(26)22(27,20(16)25)11-10-13(3)4/h8,10,14-15,24-25,27H,9,11H2,1-7H3/t15?,22-/m0/s1.
What are the key properties of (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one?
(6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one has a molecular weight of 376.49 g/mol, XLogP of 4.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 44566583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).