methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate

C22H25NO12 — CID 71698554

IUPACmethyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O)c(OC)c1NC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H25NO12/c1-32-19-12(26)5-4-10(21(31)33-2)15(19)23-20(30)11-7-9(25)3-6-13(11)34-22-18(29)17(28)16(27)14(8-24)35-22/h3-7,14,16-18,22,24-29H,8H2,1-2H3,(H,23,30)/t14-,16-,17+,18-,22-/m1/s1
InChIKeyDYFYQIKBEWHCME-RMZWBFLNSA-N
MW495.44 g/mol
LogP-0.68
Rot. Bonds7

About methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate

methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate (PubChem CID 71698554) has the molecular formula C22H25NO12 and a molecular weight of 495.44 g/mol. Its IUPAC name is methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate.

Molecular Properties

Compound Namemethyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate
PubChem CID71698554
Molecular FormulaC22H25NO12
Molecular Weight495.44 g/mol
Exact Mass495.14
IUPAC Namemethyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate
SMILESCOC(=O)c1ccc(O)c(OC)c1NC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H25NO12/c1-32-19-12(26)5-4-10(21(31)33-2)15(19)23-20(30)11-7-9(25)3-6-13(11)34-22-18(29)17(28)16(27)14(8-24)35-22/h3-7,14,16-18,22,24-29H,8H2,1-2H3,(H,23,30)/t14-,16-,17+,18-,22-/m1/s1
InChIKeyDYFYQIKBEWHCME-RMZWBFLNSA-N
XLogP-0.68
TPSA204.47 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500495.44
LogP ≤ 5-0.68
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate with MolForge

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Related Compounds

methyl 5-hydroxy-2-[[5-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]benzoate
CID 85070420
methyl 4-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 69122434
(3S,4S)-2-(4-hydroxy-2-methoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70943555
pentan-3-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880331
(2S,3R,4S,5S,6R)-2-(2,5-dihydroxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10755761
1-[4-hydroxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 78171443
methyl 1,5-dihydroxy-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxynaphthalene-2-carboxylate
CID 44575428
pentan-2-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880324
2-methylpentan-2-yl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880321
3-(4-hydroxyphenyl)-1-[4-methoxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propan-1-one
CID 162999931
3-methylpentyl 5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 22880327
(E)-1-[2,4-dihydroxy-3-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-en-1-one
CID 163186061

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate?
The IUPAC name of methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate (CID 71698554) is methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate.
What is the SMILES notation for methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate?
The canonical SMILES for methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate is COC(=O)c1ccc(O)c(OC)c1NC(=O)c1cc(O)ccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate?
The InChIKey is DYFYQIKBEWHCME-RMZWBFLNSA-N. The full InChI is InChI=1S/C22H25NO12/c1-32-19-12(26)5-4-10(21(31)33-2)15(19)23-20(30)11-7-9(25)3-6-13(11)34-22-18(29)17(28)16(27)14(8-24)35-22/h3-7,14,16-18,22,24-29H,8H2,1-2H3,(H,23,30)/t14-,16-,17+,18-,22-/m1/s1.
What are the key properties of methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate?
methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate has a molecular weight of 495.44 g/mol, XLogP of -0.68, 7 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-2-[[5-hydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]amino]-3-methoxybenzoate is sourced from PubChem (CID 71698554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).