[(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate

C23H27NO11 — CID 15929736

IUPAC[(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N(C(C)=O)C(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H27NO11/c1-12(25)24(22(30)17-9-7-6-8-10-17)19-21(33-15(4)28)20(32-14(3)27)18(11-31-13(2)26)35-23(19)34-16(5)29/h6-10,18-21,23H,11H2,1-5H3/t18-,19-,20-,21-,23-/m1/s1
InChIKeyAOEHZDPAUNJLAA-XARADAHVSA-N
MW493.47 g/mol
LogP0.76
Rot. Bonds7

About [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 15929736) has the molecular formula C23H27NO11 and a molecular weight of 493.47 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID15929736
Molecular FormulaC23H27NO11
Molecular Weight493.47 g/mol
Exact Mass493.16
IUPAC Name[(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N(C(C)=O)C(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C23H27NO11/c1-12(25)24(22(30)17-9-7-6-8-10-17)19-21(33-15(4)28)20(32-14(3)27)18(11-31-13(2)26)35-23(19)34-16(5)29/h6-10,18-21,23H,11H2,1-5H3/t18-,19-,20-,21-,23-/m1/s1
InChIKeyAOEHZDPAUNJLAA-XARADAHVSA-N
XLogP0.76
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate (CID 15929736) is [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](OC(C)=O)[C@H](N(C(C)=O)C(=O)c2ccccc2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is AOEHZDPAUNJLAA-XARADAHVSA-N. The full InChI is InChI=1S/C23H27NO11/c1-12(25)24(22(30)17-9-7-6-8-10-17)19-21(33-15(4)28)20(32-14(3)27)18(11-31-13(2)26)35-23(19)34-16(5)29/h6-10,18-21,23H,11H2,1-5H3/t18-,19-,20-,21-,23-/m1/s1.
What are the key properties of [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 493.47 g/mol, XLogP of 0.76, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R,6S)-5-[acetyl(benzoyl)amino]-3,4,6-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 15929736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).