4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid

C23H21NO10 — CID 88740330

IUPAC4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3ccc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)cc1
InChIInChI=1S/C23H21NO10/c25-9-16-17(26)18(27)19(28)20(33-16)12-2-1-11-7-14(23(32)34-15(11)8-12)21(29)24-13-5-3-10(4-6-13)22(30)31/h1-8,16-20,25-28H,9H2,(H,24,29)(H,30,31)/t16-,17+,18+,19-,20+/m1/s1
InChIKeyOQFIYINOWCNMGW-CXQPBAHBSA-N
MW471.42 g/mol
LogP0.26
Rot. Bonds5

About 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid

4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid (PubChem CID 88740330) has the molecular formula C23H21NO10 and a molecular weight of 471.42 g/mol. Its IUPAC name is 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid
PubChem CID88740330
Molecular FormulaC23H21NO10
Molecular Weight471.42 g/mol
Exact Mass471.12
IUPAC Name4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)c2cc3ccc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)cc1
InChIInChI=1S/C23H21NO10/c25-9-16-17(26)18(27)19(28)20(33-16)12-2-1-11-7-14(23(32)34-15(11)8-12)21(29)24-13-5-3-10(4-6-13)22(30)31/h1-8,16-20,25-28H,9H2,(H,24,29)(H,30,31)/t16-,17+,18+,19-,20+/m1/s1
InChIKeyOQFIYINOWCNMGW-CXQPBAHBSA-N
XLogP0.26
TPSA186.76 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.42
LogP ≤ 50.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-oxo-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-N-[4-(1,2,2-triphenylethenyl)phenyl]chromene-3-carboxamide
CID 156700342
2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-N-[4-(2,4,6-trioxo-5-phenyl-1,3-diazinan-5-yl)butyl]chromene-3-carboxamide
CID 54386661
N-naphthalen-2-yl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzamide
CID 78162415
3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 123618289
3-acetyl-7-[[(4R,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]amino]chromen-2-one
CID 129087927
N-[4-(benzylcarbamoyl)phenyl]-2-oxochromene-3-carboxamide
CID 1253528
7-hydroxy-N-(4-hydroxyphenyl)-2-oxochromene-3-carboxamide
CID 23730518
7-methoxy-2-oxo-N-[(3S,5S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]chromene-3-carboxamide
CID 118297625
7-hydroxy-3-[(2R,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-2-one
CID 88741644
N-[4-(hydroxymethyl)phenyl]-2-oxochromene-3-carboxamide
CID 23661443
N-(4-carbamoylphenyl)-2-oxochromene-3-carboxamide
CID 717683
4-[(2S,3S,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]benzoic acid
CID 57228116

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid (CID 88740330) is 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)c2cc3ccc([C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3oc2=O)cc1.
What is the InChIKey of 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid?
The InChIKey is OQFIYINOWCNMGW-CXQPBAHBSA-N. The full InChI is InChI=1S/C23H21NO10/c25-9-16-17(26)18(27)19(28)20(33-16)12-2-1-11-7-14(23(32)34-15(11)8-12)21(29)24-13-5-3-10(4-6-13)22(30)31/h1-8,16-20,25-28H,9H2,(H,24,29)(H,30,31)/t16-,17+,18+,19-,20+/m1/s1.
What are the key properties of 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid?
4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid has a molecular weight of 471.42 g/mol, XLogP of 0.26, 5 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-7-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromene-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 88740330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).