3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

C17H18O5 — CID 14430409

IUPAC3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(O)C(=O)C(C(=O)CCc2ccccc2)=C1O
InChIInChI=1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,19-20,22H,8-9H2,1-2H3
InChIKeyRYOPKCVNBIKOJU-UHFFFAOYSA-N
MW302.33 g/mol
LogP2.17
Rot. Bonds4

About 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one

3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 14430409) has the molecular formula C17H18O5 and a molecular weight of 302.33 g/mol. Its IUPAC name is 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
PubChem CID14430409
Molecular FormulaC17H18O5
Molecular Weight302.33 g/mol
Exact Mass302.12
IUPAC Name3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
SMILESCC1=C(O)C(C)(O)C(=O)C(C(=O)CCc2ccccc2)=C1O
InChIInChI=1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,19-20,22H,8-9H2,1-2H3
InChIKeyRYOPKCVNBIKOJU-UHFFFAOYSA-N
XLogP2.17
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one (CID 14430409) is 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one is CC1=C(O)C(C)(O)C(=O)C(C(=O)CCc2ccccc2)=C1O.
What is the InChIKey of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is RYOPKCVNBIKOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O5/c1-10-14(19)13(16(21)17(2,22)15(10)20)12(18)9-8-11-6-4-3-5-7-11/h3-7,19-20,22H,8-9H2,1-2H3.
What are the key properties of 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one?
3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 302.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-4,6-dimethyl-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 14430409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).