2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one

C32H24O10 — CID 162821445

IUPAC2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3O)O2)cc1
InChIInChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)25-13-23(37)31-28(41-25)14-21(35)29(32(31)38)19-9-16(5-8-24(19)40-2)26-12-22(36)30-20(34)10-17(33)11-27(30)42-26/h3-12,14,25,33-35,38H,13H2,1-2H3/t25-/m0/s1
InChIKeyMISWIRCCHAMBKS-VWLOTQADSA-N
MW568.53 g/mol
LogP5.67
Rot. Bonds5

About 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one

2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one (PubChem CID 162821445) has the molecular formula C32H24O10 and a molecular weight of 568.53 g/mol. Its IUPAC name is 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one.

Molecular Properties

Compound Name2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one
PubChem CID162821445
Molecular FormulaC32H24O10
Molecular Weight568.53 g/mol
Exact Mass568.14
IUPAC Name2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one
SMILESCOc1ccc([C@@H]2CC(=O)c3c(cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3O)O2)cc1
InChIInChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)25-13-23(37)31-28(41-25)14-21(35)29(32(31)38)19-9-16(5-8-24(19)40-2)26-12-22(36)30-20(34)10-17(33)11-27(30)42-26/h3-12,14,25,33-35,38H,13H2,1-2H3/t25-/m0/s1
InChIKeyMISWIRCCHAMBKS-VWLOTQADSA-N
XLogP5.67
TPSA155.89 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.53
LogP ≤ 55.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[(2S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4,5-dihydroxyphenyl]-5,7-dihydroxychromen-4-one
CID 162900398
(2S)-6-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25212227
5-hydroxy-8-[5-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-2-(4-hydroxyphenyl)-7-methoxychromen-4-one
CID 163013361
2-[3-[4-(5,7-dimethoxy-4-oxo-2,3-dihydrochromen-2-yl)phenoxy]-4-methoxyphenyl]-5,7-dimethoxychromen-4-one
CID 12020300
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one
CID 46841346
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-6-methyl-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2-(4-hydroxyphenyl)chromen-4-one
CID 163047299
3,7-dihydroxy-6-[5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenyl]-2-(4-methoxyphenyl)chromen-4-one
CID 101423545
(2S)-8-[5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-2-methoxyphenyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 25212229
2-(3-amino-4-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
CID 44583449
(2R)-5,6-dihydroxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 163019065
5,7-dihydroxy-8-[2-hydroxy-5-(5-hydroxy-7-methoxy-4-oxochromen-2-yl)phenyl]-2-(4-methoxyphenyl)chromen-4-one
CID 5320646
potassium 5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 46841773

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one?
The IUPAC name of 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one (CID 162821445) is 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one.
What is the SMILES notation for 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one?
The canonical SMILES for 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one is COc1ccc([C@@H]2CC(=O)c3c(cc(O)c(-c4cc(-c5cc(=O)c6c(O)cc(O)cc6o5)ccc4OC)c3O)O2)cc1.
What is the InChIKey of 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one?
The InChIKey is MISWIRCCHAMBKS-VWLOTQADSA-N. The full InChI is InChI=1S/C32H24O10/c1-39-18-6-3-15(4-7-18)25-13-23(37)31-28(41-25)14-21(35)29(32(31)38)19-9-16(5-8-24(19)40-2)26-12-22(36)30-20(34)10-17(33)11-27(30)42-26/h3-12,14,25,33-35,38H,13H2,1-2H3/t25-/m0/s1.
What are the key properties of 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one?
2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one has a molecular weight of 568.53 g/mol, XLogP of 5.67, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2S)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-6-yl]-4-methoxyphenyl]-5,7-dihydroxychromen-4-one is sourced from PubChem (CID 162821445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).