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

C18H25NO12 — CID 90476772

IUPAC[(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N(OC(C)=O)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO12/c1-8(20)19(31-13(6)25)18-17(29-12(5)24)16(28-11(4)23)15(27-10(3)22)14(30-18)7-26-9(2)21/h14-18H,7H2,1-6H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyYXQZXMNFNOMHIH-UYTYNIKBSA-N
MW447.39 g/mol
LogP-0.60
Rot. Bonds6

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

[(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 90476772) has the molecular formula C18H25NO12 and a molecular weight of 447.39 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
PubChem CID90476772
Molecular FormulaC18H25NO12
Molecular Weight447.39 g/mol
Exact Mass447.14
IUPAC Name[(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N(OC(C)=O)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C18H25NO12/c1-8(20)19(31-13(6)25)18-17(29-12(5)24)16(28-11(4)23)15(27-10(3)22)14(30-18)7-26-9(2)21/h14-18H,7H2,1-6H3/t14-,15-,16+,17-,18-/m1/s1
InChIKeyYXQZXMNFNOMHIH-UYTYNIKBSA-N
XLogP-0.60
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 90476772) is [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N(OC(C)=O)C(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
The InChIKey is YXQZXMNFNOMHIH-UYTYNIKBSA-N. The full InChI is InChI=1S/C18H25NO12/c1-8(20)19(31-13(6)25)18-17(29-12(5)24)16(28-11(4)23)15(27-10(3)22)14(30-18)7-26-9(2)21/h14-18H,7H2,1-6H3/t14-,15-,16+,17-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 447.39 g/mol, XLogP of -0.60, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-6-[acetyl(acetyloxy)amino]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 90476772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).