[4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate

C22H20O11 — CID 57076949

IUPAC[4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate
SMILESO=C(Oc1ccc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)oc2c1)c1ccccc1
InChIInChI=1S/C22H20O11/c23-9-14-16(25)17(26)18(27)22(32-14)33-19-15(24)12-7-6-11(8-13(12)31-21(19)29)30-20(28)10-4-2-1-3-5-10/h1-8,14,16-18,22-27H,9H2/t14-,16+,17+,18-,22+/m1/s1
InChIKeyMPIRCRFYHNSTGB-RSQVHZFPSA-N
MW460.39 g/mol
LogP-0.10
Rot. Bonds5

About [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate

[4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate (PubChem CID 57076949) has the molecular formula C22H20O11 and a molecular weight of 460.39 g/mol. Its IUPAC name is [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate.

Molecular Properties

Compound Name[4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate
PubChem CID57076949
Molecular FormulaC22H20O11
Molecular Weight460.39 g/mol
Exact Mass460.10
IUPAC Name[4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate
SMILESO=C(Oc1ccc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)oc2c1)c1ccccc1
InChIInChI=1S/C22H20O11/c23-9-14-16(25)17(26)18(27)22(32-14)33-19-15(24)12-7-6-11(8-13(12)31-21(19)29)30-20(28)10-4-2-1-3-5-10/h1-8,14,16-18,22-27H,9H2/t14-,16+,17+,18-,22+/m1/s1
InChIKeyMPIRCRFYHNSTGB-RSQVHZFPSA-N
XLogP-0.10
TPSA176.12 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 5-0.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
CID 54059710
7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57268701
3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54223884
4-hydroxy-3-octoxy-7-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735380
4-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-undecoxychromen-2-one
CID 57074226
4-hydroxy-3-octoxy-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54735377
7-methoxy-4-phenylmethoxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54513316
7-butoxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54300168
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149
[3,4-dihydroxy-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-phenylmethanone
CID 67128679
9-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-[1]benzofuro[3,2-c]chromen-6-one
CID 159010341
3-(3,7-dimethylocta-2,6-dienoxy)-4-hydroxy-7-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57230831

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate?
The IUPAC name of [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate (CID 57076949) is [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate.
What is the SMILES notation for [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate?
The canonical SMILES for [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate is O=C(Oc1ccc2c(O)c(O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)c(=O)oc2c1)c1ccccc1.
What is the InChIKey of [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate?
The InChIKey is MPIRCRFYHNSTGB-RSQVHZFPSA-N. The full InChI is InChI=1S/C22H20O11/c23-9-14-16(25)17(26)18(27)22(32-14)33-19-15(24)12-7-6-11(8-13(12)31-21(19)29)30-20(28)10-4-2-1-3-5-10/h1-8,14,16-18,22-27H,9H2/t14-,16+,17+,18-,22+/m1/s1.
What are the key properties of [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate?
[4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate has a molecular weight of 460.39 g/mol, XLogP of -0.10, 5 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-2-oxo-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-7-yl] benzoate is sourced from PubChem (CID 57076949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).