7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one

C30H18O10 — CID 91006618

IUPAC7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one
SMILESO=C1c2ccccc2OC2(c3ccccc3)OC12c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C30H18O10/c31-17-11-10-14(12-18(17)32)26-25(36)24(35)22-19(33)13-20(34)23(27(22)38-26)29-28(37)16-8-4-5-9-21(16)39-30(29,40-29)15-6-2-1-3-7-15/h1-13,31-34,36H
InChIKeyZJONIBFAADXSLY-UHFFFAOYSA-N
MW538.46 g/mol
LogP4.34
Rot. Bonds3

About 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one

7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one (PubChem CID 91006618) has the molecular formula C30H18O10 and a molecular weight of 538.46 g/mol. Its IUPAC name is 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one.

Molecular Properties

Compound Name7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one
PubChem CID91006618
Molecular FormulaC30H18O10
Molecular Weight538.46 g/mol
Exact Mass538.09
IUPAC Name7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one
SMILESO=C1c2ccccc2OC2(c3ccccc3)OC12c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12
InChIInChI=1S/C30H18O10/c31-17-11-10-14(12-18(17)32)26-25(36)24(35)22-19(33)13-20(34)23(27(22)38-26)29-28(37)16-8-4-5-9-21(16)39-30(29,40-29)15-6-2-1-3-7-15/h1-13,31-34,36H
InChIKeyZJONIBFAADXSLY-UHFFFAOYSA-N
XLogP4.34
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 54.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one?
The IUPAC name of 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one (CID 91006618) is 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one.
What is the SMILES notation for 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one?
The canonical SMILES for 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one is O=C1c2ccccc2OC2(c3ccccc3)OC12c1c(O)cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc12.
What is the InChIKey of 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one?
The InChIKey is ZJONIBFAADXSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18O10/c31-17-11-10-14(12-18(17)32)26-25(36)24(35)22-19(33)13-20(34)23(27(22)38-26)29-28(37)16-8-4-5-9-21(16)39-30(29,40-29)15-6-2-1-3-7-15/h1-13,31-34,36H.
What are the key properties of 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one?
7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one has a molecular weight of 538.46 g/mol, XLogP of 4.34, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4-oxochromen-8-yl]-1a-phenyloxireno[2,3-b]chromen-7-one is sourced from PubChem (CID 91006618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).