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

C31H24O10 — CID 162908495

IUPAC5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1cc(O)cc2c1C(c1ccc(O)cc1)C(C1C(=O)Oc3cc(O)cc(O)c3C1c1ccc(O)cc1)C(=O)O2
InChIInChI=1S/C31H24O10/c1-39-21-11-19(35)13-23-27(21)25(15-4-8-17(33)9-5-15)29(31(38)41-23)28-24(14-2-6-16(32)7-3-14)26-20(36)10-18(34)12-22(26)40-30(28)37/h2-13,24-25,28-29,32-36H,1H3
InChIKeyHVVDVYRZAXRYLC-UHFFFAOYSA-N
MW556.52 g/mol
LogP4.26
Rot. Bonds4

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

5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one (PubChem CID 162908495) has the molecular formula C31H24O10 and a molecular weight of 556.52 g/mol. Its IUPAC name is 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
PubChem CID162908495
Molecular FormulaC31H24O10
Molecular Weight556.52 g/mol
Exact Mass556.14
IUPAC Name5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
SMILESCOc1cc(O)cc2c1C(c1ccc(O)cc1)C(C1C(=O)Oc3cc(O)cc(O)c3C1c1ccc(O)cc1)C(=O)O2
InChIInChI=1S/C31H24O10/c1-39-21-11-19(35)13-23-27(21)25(15-4-8-17(33)9-5-15)29(31(38)41-23)28-24(14-2-6-16(32)7-3-14)26-20(36)10-18(34)12-22(26)40-30(28)37/h2-13,24-25,28-29,32-36H,1H3
InChIKeyHVVDVYRZAXRYLC-UHFFFAOYSA-N
XLogP4.26
TPSA162.98 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.52
LogP ≤ 54.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3R,4S)-3-[(3S,4S)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,7-dihydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 162994869
(3R,4R)-3-[(3S,4R)-5,7-dihydroxy-4-(4-hydroxyphenyl)-2-oxo-3,4-dihydrochromen-3-yl]-5,6,7,8-tetrahydroxy-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one
CID 162812309
5,7-dihydroxy-4-(4-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 11460348
2-(3,4-dihydroxyphenyl)-4,7-dihydroxy-5-methoxy-4H-chromen-3-one
CID 91597186
(2R,3R,4S)-2-(3,4-dihydroxyphenyl)-4-(2,4,6-trimethoxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
CID 10599886
3,7-dihydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 14794882
(2R)-7-hydroxy-2-(4-hydroxyphenyl)-5-methoxy-2,3-dihydrochromen-4-one
CID 40577064
(4bR,5R,9bR,10R)-5,10-bis(4-hydroxyphenyl)-4b,5,9b,10-tetrahydroindeno[2,1-a]indene-2,4,7,9-tetrol
CID 155549180
7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-5-[2-(4-hydroxyphenyl)ethenyl]-3,4-dihydrochromen-2-one
CID 75954573
(3R,4R)-4-(4-hydroxy-2-methoxy-6-methylphenyl)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
CID 170044914
(2S,3R)-3-[(2R,3R)-5,7-dihydroxy-2-(4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
CID 124870899
(1R,8R,9S,16S)-8,16-bis(4-hydroxyphenyl)-9-[(1R,8R,9R,16S)-4,6,12-trihydroxy-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaen-9-yl]-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
CID 71595613

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?
The IUPAC name of 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one (CID 162908495) is 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?
The canonical SMILES for 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one is COc1cc(O)cc2c1C(c1ccc(O)cc1)C(C1C(=O)Oc3cc(O)cc(O)c3C1c1ccc(O)cc1)C(=O)O2.
What is the InChIKey of 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?
The InChIKey is HVVDVYRZAXRYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24O10/c1-39-21-11-19(35)13-23-27(21)25(15-4-8-17(33)9-5-15)29(31(38)41-23)28-24(14-2-6-16(32)7-3-14)26-20(36)10-18(34)12-22(26)40-30(28)37/h2-13,24-25,28-29,32-36H,1H3.
What are the key properties of 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one?
5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one has a molecular weight of 556.52 g/mol, XLogP of 4.26, 4 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-3-[7-hydroxy-4-(4-hydroxyphenyl)-5-methoxy-2-oxo-3,4-dihydrochromen-3-yl]-4-(4-hydroxyphenyl)-3,4-dihydrochromen-2-one is sourced from PubChem (CID 162908495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).