3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one

C16H14O6 — CID 70017035

IUPAC3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one
SMILESCOc1cc2c(cc1O)OC(c1ccccc1)C(O)(O)C2=O
InChIInChI=1S/C16H14O6/c1-21-13-7-10-12(8-11(13)17)22-15(16(19,20)14(10)18)9-5-3-2-4-6-9/h2-8,15,17,19-20H,1H3
InChIKeyJPPQUTSPMHPYTQ-UHFFFAOYSA-N
MW302.28 g/mol
LogP1.40
Rot. Bonds2

About 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one

3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one (PubChem CID 70017035) has the molecular formula C16H14O6 and a molecular weight of 302.28 g/mol. Its IUPAC name is 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one.

Molecular Properties

Compound Name3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one
PubChem CID70017035
Molecular FormulaC16H14O6
Molecular Weight302.28 g/mol
Exact Mass302.08
IUPAC Name3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one
SMILESCOc1cc2c(cc1O)OC(c1ccccc1)C(O)(O)C2=O
InChIInChI=1S/C16H14O6/c1-21-13-7-10-12(8-11(13)17)22-15(16(19,20)14(10)18)9-5-3-2-4-6-9/h2-8,15,17,19-20H,1H3
InChIKeyJPPQUTSPMHPYTQ-UHFFFAOYSA-N
XLogP1.40
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one?
The IUPAC name of 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one (CID 70017035) is 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one.
What is the SMILES notation for 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one?
The canonical SMILES for 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one is COc1cc2c(cc1O)OC(c1ccccc1)C(O)(O)C2=O.
What is the InChIKey of 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one?
The InChIKey is JPPQUTSPMHPYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O6/c1-21-13-7-10-12(8-11(13)17)22-15(16(19,20)14(10)18)9-5-3-2-4-6-9/h2-8,15,17,19-20H,1H3.
What are the key properties of 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one?
3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one has a molecular weight of 302.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,7-trihydroxy-6-methoxy-2-phenyl-2H-chromen-4-one is sourced from PubChem (CID 70017035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).