phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate

C19H21NO7 — CID 22822590

IUPACphenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
SMILESC[C@@H]1OC(ONc2ccccc2C(=O)Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H21NO7/c1-11-15(21)16(22)17(23)19(25-11)27-20-14-10-6-5-9-13(14)18(24)26-12-7-3-2-4-8-12/h2-11,15-17,19-23H,1H3/t11-,15-,16+,17+,19?/m0/s1
InChIKeyBYBDMJKZFMZTBK-KLCMARIPSA-N
MW375.38 g/mol
LogP1.08
Rot. Bonds5

About phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate

phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate (PubChem CID 22822590) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate.

Molecular Properties

Compound Namephenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
PubChem CID22822590
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Namephenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
SMILESC[C@@H]1OC(ONc2ccccc2C(=O)Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C19H21NO7/c1-11-15(21)16(22)17(23)19(25-11)27-20-14-10-6-5-9-13(14)18(24)26-12-7-3-2-4-8-12/h2-11,15-17,19-23H,1H3/t11-,15-,16+,17+,19?/m0/s1
InChIKeyBYBDMJKZFMZTBK-KLCMARIPSA-N
XLogP1.08
TPSA117.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3,4,5-trihydroxy-6-methyloxan-2-yl) 2-(methylamino)benzoate
CID 23874506
[(2S,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] 2-(methylamino)benzoate
CID 51693364
(2S,3R,4R,5R,6S)-2-methyl-6-phenoxyoxane-3,4,5-triol
CID 23260821
[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] benzoate
CID 10611936
2-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]amino]benzoic acid
CID 51412271
potassium 4-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate
CID 23699966
(2R,3R,4S,5R,6R)-2-methyl-6-phenylmethoxyoxane-3,4,5-triol
CID 102303729
[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl] phenazine-1-carboxylate
CID 139585741
bis(3,4,5-trihydroxy-6-methyloxan-2-yl) phenazine-1,6-dicarboxylate
CID 78096924
diphenyl benzene-1,2-dicarboxylate;trihydroxy(methyl)phosphanium
CID 158752634
phenyl 2-acetylbenzoate
CID 102060857
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312

Frequently Asked Questions

What is the IUPAC name of phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
The IUPAC name of phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate (CID 22822590) is phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate.
What is the SMILES notation for phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
The canonical SMILES for phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate is C[C@@H]1OC(ONc2ccccc2C(=O)Oc2ccccc2)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
The InChIKey is BYBDMJKZFMZTBK-KLCMARIPSA-N. The full InChI is InChI=1S/C19H21NO7/c1-11-15(21)16(22)17(23)19(25-11)27-20-14-10-6-5-9-13(14)18(24)26-12-7-3-2-4-8-12/h2-11,15-17,19-23H,1H3/t11-,15-,16+,17+,19?/m0/s1.
What are the key properties of phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate?
phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate has a molecular weight of 375.38 g/mol, XLogP of 1.08, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyamino]benzoate is sourced from PubChem (CID 22822590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).