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

C22H16N2O8 — CID 97488898

IUPAC(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCn1nccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C22H16N2O8/c1-24-11(4-5-23-24)10-7-16(28)31-15-8-14(27)18-19(29)20(30)21(32-22(18)17(10)15)9-2-3-12(25)13(26)6-9/h2-6,8,10,25-27,30H,7H2,1H3/t10-/m1/s1
InChIKeyKGMLZRKEPRAIQE-SNVBAGLBSA-N
MW436.38 g/mol
LogP2.46
Rot. Bonds2

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

(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97488898) has the molecular formula C22H16N2O8 and a molecular weight of 436.38 g/mol. Its IUPAC name is (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97488898
Molecular FormulaC22H16N2O8
Molecular Weight436.38 g/mol
Exact Mass436.09
IUPAC Name(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCn1nccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C22H16N2O8/c1-24-11(4-5-23-24)10-7-16(28)31-15-8-14(27)18-19(29)20(30)21(32-22(18)17(10)15)9-2-3-12(25)13(26)6-9/h2-6,8,10,25-27,30H,7H2,1H3/t10-/m1/s1
InChIKeyKGMLZRKEPRAIQE-SNVBAGLBSA-N
XLogP2.46
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 52.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97488898) is (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is Cn1nccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21.
What is the InChIKey of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is KGMLZRKEPRAIQE-SNVBAGLBSA-N. The full InChI is InChI=1S/C22H16N2O8/c1-24-11(4-5-23-24)10-7-16(28)31-15-8-14(27)18-19(29)20(30)21(32-22(18)17(10)15)9-2-3-12(25)13(26)6-9/h2-6,8,10,25-27,30H,7H2,1H3/t10-/m1/s1.
What are the key properties of (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 436.38 g/mol, XLogP of 2.46, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-methylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97488898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).