7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one

C18H16O7 — CID 155676685

IUPAC7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
SMILESCOc1cc(-c2cc(=O)oc3c(O)c(O)ccc23)cc(OC)c1OC
InChIInChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)11-8-15(20)25-17-10(11)4-5-12(19)16(17)21/h4-8,19,21H,1-3H3
InChIKeyAVJGHUOMLXVETQ-UHFFFAOYSA-N
MW344.32 g/mol
LogP2.90
Rot. Bonds4

About 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one

7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one (PubChem CID 155676685) has the molecular formula C18H16O7 and a molecular weight of 344.32 g/mol. Its IUPAC name is 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
PubChem CID155676685
Molecular FormulaC18H16O7
Molecular Weight344.32 g/mol
Exact Mass344.09
IUPAC Name7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one
SMILESCOc1cc(-c2cc(=O)oc3c(O)c(O)ccc23)cc(OC)c1OC
InChIInChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)11-8-15(20)25-17-10(11)4-5-12(19)16(17)21/h4-8,19,21H,1-3H3
InChIKeyAVJGHUOMLXVETQ-UHFFFAOYSA-N
XLogP2.90
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
The IUPAC name of 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one (CID 155676685) is 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one.
What is the SMILES notation for 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
The canonical SMILES for 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one is COc1cc(-c2cc(=O)oc3c(O)c(O)ccc23)cc(OC)c1OC.
What is the InChIKey of 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
The InChIKey is AVJGHUOMLXVETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O7/c1-22-13-6-9(7-14(23-2)18(13)24-3)11-8-15(20)25-17-10(11)4-5-12(19)16(17)21/h4-8,19,21H,1-3H3.
What are the key properties of 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one?
7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one has a molecular weight of 344.32 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dihydroxy-4-(3,4,5-trimethoxyphenyl)chromen-2-one is sourced from PubChem (CID 155676685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).