5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

C30H22O9 — CID 10984228

IUPAC5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)cc2)Oc2cc(O)c([C@H]3C(=O)c4ccc(O)cc4O[C@@H]3c3ccc(O)cc3)c(O)c21
InChIInChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-12-20(34)25-24(38-22)13-21(35)26(29(25)37)27-28(36)19-10-9-18(33)11-23(19)39-30(27)15-3-7-17(32)8-4-15/h1-11,13,22,27,30-33,35,37H,12H2/t22?,27-,30+/m0/s1
InChIKeyNKSQAMNUMKPFDM-ZQKFTQJHSA-N
MW526.50 g/mol
LogP5.02
Rot. Bonds3

About 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one

5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (PubChem CID 10984228) has the molecular formula C30H22O9 and a molecular weight of 526.50 g/mol. Its IUPAC name is 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID10984228
Molecular FormulaC30H22O9
Molecular Weight526.50 g/mol
Exact Mass526.13
IUPAC Name5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
SMILESO=C1CC(c2ccc(O)cc2)Oc2cc(O)c([C@H]3C(=O)c4ccc(O)cc4O[C@@H]3c3ccc(O)cc3)c(O)c21
InChIInChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-12-20(34)25-24(38-22)13-21(35)26(29(25)37)27-28(36)19-10-9-18(33)11-23(19)39-30(27)15-3-7-17(32)8-4-15/h1-11,13,22,27,30-33,35,37H,12H2/t22?,27-,30+/m0/s1
InChIKeyNKSQAMNUMKPFDM-ZQKFTQJHSA-N
XLogP5.02
TPSA153.75 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.50
LogP ≤ 55.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one with MolForge

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Related Compounds

(2S)-6-chloro-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 101143545
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 932
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;2-phenyl-2,3-dihydrochromen-4-one
CID 68519073
(2S)-7-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;methoxymethane
CID 66777697
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(morpholin-4-ylmethyl)-2,3-dihydrochromen-4-one
CID 134863979
5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one;N,N-dimethylmethanamine
CID 174718034
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(3-methylbutyl)-2,3-dihydrochromen-4-one
CID 142550277
5,7-dihydroxy-6-[7-hydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 14777422
(2R,3S,7S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
CID 162943549
(2S,3S)-3-(2,4-dihydroxybenzoyl)-4-hydroxy-7-(4-hydroxyphenyl)-2-(4-methoxyphenyl)-2,3,6,7-tetrahydrofuro[3,2-g]chromen-5-one
CID 11731251
(4S,8R)-5-hydroxy-4,8-bis(4-hydroxyphenyl)-3,4,7,8-tetrahydropyrano[3,2-g]chromene-2,6-dione
CID 163019893
5,7-dihydroxy-2-(4-hydroxyphenyl)-6-(4-methoxycyclohexa-2,4-dien-1-yl)-2,3-dihydrochromen-4-one
CID 100941748

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The IUPAC name of 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one (CID 10984228) is 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The canonical SMILES for 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is O=C1CC(c2ccc(O)cc2)Oc2cc(O)c([C@H]3C(=O)c4ccc(O)cc4O[C@@H]3c3ccc(O)cc3)c(O)c21.
What is the InChIKey of 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
The InChIKey is NKSQAMNUMKPFDM-ZQKFTQJHSA-N. The full InChI is InChI=1S/C30H22O9/c31-16-5-1-14(2-6-16)22-12-20(34)25-24(38-22)13-21(35)26(29(25)37)27-28(36)19-10-9-18(33)11-23(19)39-30(27)15-3-7-17(32)8-4-15/h1-11,13,22,27,30-33,35,37H,12H2/t22?,27-,30+/m0/s1.
What are the key properties of 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one?
5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one has a molecular weight of 526.50 g/mol, XLogP of 5.02, 3 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-6-[(2S,3R)-7-hydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one is sourced from PubChem (CID 10984228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).