7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one

C45H26O16 — CID 171431153

IUPAC7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc3oc(-c4ccc(O)c(O)c4-c4cc5oc(-c6ccccc6)cc(=O)c5c(O)c4O)cc(=O)c3c2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C45H26O16/c46-18-10-24(49)37-25(50)14-31(60-32(37)11-18)20-7-9-23(48)43(56)36(20)40-28(53)16-34-38(44(40)57)27(52)15-30(61-34)19-6-8-22(47)42(55)35(19)21-12-33-39(45(58)41(21)54)26(51)13-29(59-33)17-4-2-1-3-5-17/h1-16,46-49,53-58H
InChIKeyBWKCLMVRMISSGN-UHFFFAOYSA-N
MW822.69 g/mol
LogP7.40
Rot. Bonds5

About 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one

7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one (PubChem CID 171431153) has the molecular formula C45H26O16 and a molecular weight of 822.69 g/mol. Its IUPAC name is 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one
PubChem CID171431153
Molecular FormulaC45H26O16
Molecular Weight822.69 g/mol
Exact Mass822.12
IUPAC Name7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one
SMILESO=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc3oc(-c4ccc(O)c(O)c4-c4cc5oc(-c6ccccc6)cc(=O)c5c(O)c4O)cc(=O)c3c2O)oc2cc(O)cc(O)c12
InChIInChI=1S/C45H26O16/c46-18-10-24(49)37-25(50)14-31(60-32(37)11-18)20-7-9-23(48)43(56)36(20)40-28(53)16-34-38(44(40)57)27(52)15-30(61-34)19-6-8-22(47)42(55)35(19)21-12-33-39(45(58)41(21)54)26(51)13-29(59-33)17-4-2-1-3-5-17/h1-16,46-49,53-58H
InChIKeyBWKCLMVRMISSGN-UHFFFAOYSA-N
XLogP7.40
TPSA292.93 Ų
H-Bond Donors10
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500822.69
LogP ≤ 57.40
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one with MolForge

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Related Compounds

6-[6-[6-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 171431160
6-[6-[6-[2,3-dihydroxy-6-(7-hydroxy-4-oxochromen-2-yl)phenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 171431187
bis(5,7-dihydroxy-2-phenylchromen-4-one);sulfuric acid
CID 174670813
5,7-dihydroxy-6-(hydroxymethyl)-2-phenylchromen-4-one;5,7-dihydroxy-2-phenylchromen-4-one;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 159238028
5,7-dihydroxy-2-phenylchromen-4-one;2-phenylchromen-4-one
CID 68816707
5,7-dihydroxy-2-phenylchromen-4-one;5-hydroxy-2-(4-hydroxyphenyl)chromen-4-one
CID 69450862
formaldehyde;bis(5,6,7-trihydroxy-2-phenylchromen-4-one)
CID 175123321
sodium;hydride;5,6,7-trihydroxy-2-phenylchromen-4-one
CID 174885991
8-[2,3-dihydroxy-6-(4-oxochromen-2-yl)phenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 171431176
2-(2-benzyl-4,5-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
CID 127044661
5,7-dihydroxy-2-[3-(4-hydroxyphenyl)phenyl]chromen-4-one
CID 155754085
5,7-dihydroxy-4-oxo-2-phenylchromene-6-carbaldehyde
CID 134156790

Frequently Asked Questions

What is the IUPAC name of 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one?
The IUPAC name of 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one (CID 171431153) is 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one?
The canonical SMILES for 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one is O=c1cc(-c2ccc(O)c(O)c2-c2c(O)cc3oc(-c4ccc(O)c(O)c4-c4cc5oc(-c6ccccc6)cc(=O)c5c(O)c4O)cc(=O)c3c2O)oc2cc(O)cc(O)c12.
What is the InChIKey of 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one?
The InChIKey is BWKCLMVRMISSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26O16/c46-18-10-24(49)37-25(50)14-31(60-32(37)11-18)20-7-9-23(48)43(56)36(20)40-28(53)16-34-38(44(40)57)27(52)15-30(61-34)19-6-8-22(47)42(55)35(19)21-12-33-39(45(58)41(21)54)26(51)13-29(59-33)17-4-2-1-3-5-17/h1-16,46-49,53-58H.
What are the key properties of 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one?
7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one has a molecular weight of 822.69 g/mol, XLogP of 7.40, 5 rotatable bonds, 10 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-[6-[6-(5,7-dihydroxy-4-oxochromen-2-yl)-2,3-dihydroxyphenyl]-5,7-dihydroxy-4-oxochromen-2-yl]-2,3-dihydroxyphenyl]-5,6-dihydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 171431153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).