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

C24H20N2O8 — CID 97488278

IUPAC(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)n1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C24H20N2O8/c1-10(2)26-13(5-6-25-26)12-8-18(30)33-17-9-16(29)20-21(31)22(32)23(34-24(20)19(12)17)11-3-4-14(27)15(28)7-11/h3-7,9-10,12,27-29,32H,8H2,1-2H3/t12-/m0/s1
InChIKeyNXVYZUMNFNZRBN-LBPRGKRZSA-N
MW464.43 g/mol
LogP3.50
Rot. Bonds3

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

(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (PubChem CID 97488278) has the molecular formula C24H20N2O8 and a molecular weight of 464.43 g/mol. Its IUPAC name is (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.

Molecular Properties

Compound Name(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
PubChem CID97488278
Molecular FormulaC24H20N2O8
Molecular Weight464.43 g/mol
Exact Mass464.12
IUPAC Name(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
SMILESCC(C)n1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21
InChIInChI=1S/C24H20N2O8/c1-10(2)26-13(5-6-25-26)12-8-18(30)33-17-9-16(29)20-21(31)22(32)23(34-24(20)19(12)17)11-3-4-14(27)15(28)7-11/h3-7,9-10,12,27-29,32H,8H2,1-2H3/t12-/m0/s1
InChIKeyNXVYZUMNFNZRBN-LBPRGKRZSA-N
XLogP3.50
TPSA155.25 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.50
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 (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The IUPAC name of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione (CID 97488278) is (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione.
What is the SMILES notation for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The canonical SMILES for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is CC(C)n1nccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21.
What is the InChIKey of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
The InChIKey is NXVYZUMNFNZRBN-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H20N2O8/c1-10(2)26-13(5-6-25-26)12-8-18(30)33-17-9-16(29)20-21(31)22(32)23(34-24(20)19(12)17)11-3-4-14(27)15(28)7-11/h3-7,9-10,12,27-29,32H,8H2,1-2H3/t12-/m0/s1.
What are the key properties of (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione?
(10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione has a molecular weight of 464.43 g/mol, XLogP of 3.50, 3 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-10-(2-propan-2-ylpyrazol-3-yl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione is sourced from PubChem (CID 97488278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).