3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione

C28H22O9 — CID 127051628

IUPAC3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
SMILESCOc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC
InChIInChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
InChIKeyHPVJWIGUQJWCAE-UHFFFAOYSA-N
MW502.48 g/mol
LogP4.97
Rot. Bonds6

About 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione

3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione (PubChem CID 127051628) has the molecular formula C28H22O9 and a molecular weight of 502.48 g/mol. Its IUPAC name is 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione.

Molecular Properties

Compound Name3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
PubChem CID127051628
Molecular FormulaC28H22O9
Molecular Weight502.48 g/mol
Exact Mass502.13
IUPAC Name3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione
SMILESCOc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC
InChIInChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3
InChIKeyHPVJWIGUQJWCAE-UHFFFAOYSA-N
XLogP4.97
TPSA117.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.48
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dimethoxyphenyl)-6,7-dihydroxychromen-4-one
CID 21270169
3-(3,4-dimethoxyphenyl)-6,7-dimethoxychromen-4-one
CID 631176
5-hydroxy-7,8-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
CID 6708795
(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125123173
3-(3,4-dimethoxyphenyl)-7,8-dimethoxychromen-4-one
CID 638205
3-(3,4-dimethoxyphenyl)-6,7,8-trimethoxychromen-4-one
CID 91973754
(10R)-10-(6-chloro-4-oxochromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125122087
5,7-dihydroxy-3-(3-hydroxy-4,5-dimethoxyphenyl)-6-methoxychromen-4-one
CID 5464170
3-(3,4-dihydroxyphenyl)-7-hydroxy-5,8-dimethoxychromen-4-one
CID 10853861
5,7-dihydroxy-3-(3-hydroxy-4-methoxyphenyl)-8-(4-hydroxy-3-methylbut-2-enyl)chromen-4-one
CID 162895992
5,7-dihydroxy-3-(3-hydroxyphenyl)-6-methoxychromen-4-one
CID 70183681
(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[4-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125123298

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione?
The IUPAC name of 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione (CID 127051628) is 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione.
What is the SMILES notation for 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione?
The canonical SMILES for 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione is COc1ccc(-c2coc3c(c(O)cc4occ(-c5ccc(OC)c(OC)c5)c(=O)c43)c2=O)cc1OC.
What is the InChIKey of 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione?
The InChIKey is HPVJWIGUQJWCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O9/c1-32-19-7-5-14(9-21(19)34-3)16-12-36-23-11-18(29)24-26(30)17(13-37-28(24)25(23)27(16)31)15-6-8-20(33-2)22(10-15)35-4/h5-13,29H,1-4H3.
What are the key properties of 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione?
3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione has a molecular weight of 502.48 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(3,4-dimethoxyphenyl)-5-hydroxypyrano[2,3-h]chromene-4,10-dione is sourced from PubChem (CID 127051628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).