(10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C29H22O8 — CID 125123092

IUPAC(10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4C2=Cc3ccccc3OC2)cc1OC
InChIInChI=1S/C29H22O8/c1-33-22-8-7-15(10-23(22)34-2)19-14-36-29-26-18(17-9-16-5-3-4-6-21(16)35-13-17)11-25(31)37-24(26)12-20(30)27(29)28(19)32/h3-10,12,14,18,30H,11,13H2,1-2H3/t18-/m0/s1
InChIKeyVDJSOVMZKIXPMQ-SFHVURJKSA-N
MW498.49 g/mol
LogP5.05
Rot. Bonds4

About (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 125123092) has the molecular formula C29H22O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID125123092
Molecular FormulaC29H22O8
Molecular Weight498.49 g/mol
Exact Mass498.13
IUPAC Name(10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4C2=Cc3ccccc3OC2)cc1OC
InChIInChI=1S/C29H22O8/c1-33-22-8-7-15(10-23(22)34-2)19-14-36-29-26-18(17-9-16-5-3-4-6-21(16)35-13-17)11-25(31)37-24(26)12-20(30)27(29)28(19)32/h3-10,12,14,18,30H,11,13H2,1-2H3/t18-/m0/s1
InChIKeyVDJSOVMZKIXPMQ-SFHVURJKSA-N
XLogP5.05
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(10R)-10-(2H-chromen-3-yl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045927
(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125123173
10-(2H-chromen-3-yl)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 91636470
(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-(2-oxo-1H-quinolin-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125122596
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045645
(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
(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[4-(2-methylpropoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125123298
methyl 2-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2-methoxyphenoxy]acetate
CID 125122517
(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-[3-methoxy-4-(2-methylprop-2-enoxy)phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125123138
methyl 2-[4-[(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]phenoxy]acetate
CID 125427674
(10R)-3-(3,4-dimethoxyphenyl)-5-hydroxy-10-quinolin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125122445
methyl 4-[5-[(10S)-3-(3,4-dimethoxyphenyl)-5-hydroxy-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]furan-2-yl]benzoate
CID 125122728

Frequently Asked Questions

What is the IUPAC name of (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 125123092) is (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4C2=Cc3ccccc3OC2)cc1OC.
What is the InChIKey of (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is VDJSOVMZKIXPMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C29H22O8/c1-33-22-8-7-15(10-23(22)34-2)19-14-36-29-26-18(17-9-16-5-3-4-6-21(16)35-13-17)11-25(31)37-24(26)12-20(30)27(29)28(19)32/h3-10,12,14,18,30H,11,13H2,1-2H3/t18-/m0/s1.
What are the key properties of (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 498.49 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(2H-chromen-3-yl)-3-(3,4-dimethoxyphenyl)-5-hydroxy-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 125123092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).