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

C23H22O11 — CID 54059710

IUPAC[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
SMILESCOc1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C23H22O11/c1-30-12-7-8-13-14(9-12)31-22(29)20(33-21(28)11-5-3-2-4-6-11)19(13)34-23-18(27)17(26)16(25)15(10-24)32-23/h2-9,15-18,23-27H,10H2,1H3/t15-,16-,17+,18-,23+/m1/s1
InChIKeyLYUOTLIIIQIBTD-HVRFAWQISA-N
MW474.42 g/mol
LogP0.20
Rot. Bonds6

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

[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate (PubChem CID 54059710) has the molecular formula C23H22O11 and a molecular weight of 474.42 g/mol. Its IUPAC name is [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.

Molecular Properties

Compound Name[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
PubChem CID54059710
Molecular FormulaC23H22O11
Molecular Weight474.42 g/mol
Exact Mass474.12
IUPAC Name[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate
SMILESCOc1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC(=O)c3ccccc3)c(=O)oc2c1
InChIInChI=1S/C23H22O11/c1-30-12-7-8-13-14(9-12)31-22(29)20(33-21(28)11-5-3-2-4-6-11)19(13)34-23-18(27)17(26)16(25)15(10-24)32-23/h2-9,15-18,23-27H,10H2,1H3/t15-,16-,17+,18-,23+/m1/s1
InChIKeyLYUOTLIIIQIBTD-HVRFAWQISA-N
XLogP0.20
TPSA165.12 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.42
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[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
7-methoxy-4-phenylmethoxy-3-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54513316
[4-(4-methylcyclohexyl)oxy-2-oxo-7-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] acetate
CID 54066772
1-acetyl-8-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 171936114
3-hydroxy-7-phenylmethoxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54223884
7-butoxy-3-hydroxy-4-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 54300168
3-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]oxy-8-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzo[c]chromen-6-one
CID 165074173
[4-methoxy-2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyindol-1-yl]phenyl]-phenylmethanone
CID 68628987
7-methoxy-3-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
CID 162847847
7-decoxy-4-hydroxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-2-one
CID 57268701
[4-(3,7-dimethylocta-2,6-dienoxy)-7-methoxy-2-oxochromen-3-yl] benzoate
CID 54443378
[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] benzoate
CID 102148149

Frequently Asked Questions

What is the IUPAC name of [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
The IUPAC name of [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) is [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate.
What is the SMILES notation for [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
The canonical SMILES for [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is COc1ccc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(OC(=O)c3ccccc3)c(=O)oc2c1.
What is the InChIKey of [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
The InChIKey is LYUOTLIIIQIBTD-HVRFAWQISA-N. The full InChI is InChI=1S/C23H22O11/c1-30-12-7-8-13-14(9-12)31-22(29)20(33-21(28)11-5-3-2-4-6-11)19(13)34-23-18(27)17(26)16(25)15(10-24)32-23/h2-9,15-18,23-27H,10H2,1H3/t15-,16-,17+,18-,23+/m1/s1.
What are the key properties of [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate?
[7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate has a molecular weight of 474.42 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methoxy-2-oxo-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-3-yl] benzoate is sourced from PubChem (CID 54059710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).