(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

C23H18N2O6 — CID 97045786

IUPAC(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cnn(C)c2)cc1
InChIInChI=1S/C23H18N2O6/c1-25-10-13(9-24-25)15-7-19(27)31-18-8-17(26)21-22(28)16(11-30-23(21)20(15)18)12-3-5-14(29-2)6-4-12/h3-6,8-11,15,26H,7H2,1-2H3/t15-/m0/s1
InChIKeyRUHBQTLPTOFIMF-HNNXBMFYSA-N
MW418.41 g/mol
LogP3.35
Rot. Bonds3

About (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione

(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97045786) has the molecular formula C23H18N2O6 and a molecular weight of 418.41 g/mol. Its IUPAC name is (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97045786
Molecular FormulaC23H18N2O6
Molecular Weight418.41 g/mol
Exact Mass418.12
IUPAC Name(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCOc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cnn(C)c2)cc1
InChIInChI=1S/C23H18N2O6/c1-25-10-13(9-24-25)15-7-19(27)31-18-8-17(26)21-22(28)16(11-30-23(21)20(15)18)12-3-5-14(29-2)6-4-12/h3-6,8-11,15,26H,7H2,1-2H3/t15-/m0/s1
InChIKeyRUHBQTLPTOFIMF-HNNXBMFYSA-N
XLogP3.35
TPSA103.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 53.35
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)-5-hydroxy-10-(1-methylpyrazol-4-yl)-3-phenyl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 125429817
5-hydroxy-10-(3-methoxyphenyl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71753973
(10S)-10-(1,5-dimethylpyrazol-4-yl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045810
(10R)-10-(3,4-dimethoxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045645
(10R)-5-hydroxy-3-(4-methoxyphenyl)-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045978
(10R)-5-hydroxy-3-(4-methoxyphenyl)-10-quinoxalin-6-yl-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045635
5-hydroxy-3-(4-hydroxyphenyl)-10-(1-propan-2-ylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 71827096
(10R)-10-(2,4-dimethoxyphenyl)-5-hydroxy-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045944
(10S)-5-hydroxy-10-(2-methoxyphenyl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 96544551
(10S)-5-hydroxy-10-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-3-(4-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045695
[4-[(10S)-5-hydroxy-3-(4-methoxyphenyl)-4,8-dioxo-9,10-dihydropyrano[2,3-h]chromen-10-yl]-2,6-dimethoxyphenyl] acetate
CID 97045687
(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97045745

Frequently Asked Questions

What is the IUPAC name of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97045786) is (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is COc1ccc(-c2coc3c4c(cc(O)c3c2=O)OC(=O)C[C@H]4c2cnn(C)c2)cc1.
What is the InChIKey of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is RUHBQTLPTOFIMF-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H18N2O6/c1-25-10-13(9-24-25)15-7-19(27)31-18-8-17(26)21-22(28)16(11-30-23(21)20(15)18)12-3-5-14(29-2)6-4-12/h3-6,8-11,15,26H,7H2,1-2H3/t15-/m0/s1.
What are the key properties of (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 418.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-hydroxy-3-(4-methoxyphenyl)-10-(1-methylpyrazol-4-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97045786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).