[(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate

C18H25NO12 — CID 170851480

IUPAC[(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@H](N(OC(C)=O)C(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(30-18)14(27-10(3)22)7-26-9(2)21/h14-18H,7H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyOXVAOHAXVTZPPA-ICUGJSFKSA-N
MW447.39 g/mol
LogP-0.60
Rot. Bonds7

About [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate

[(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate (PubChem CID 170851480) has the molecular formula C18H25NO12 and a molecular weight of 447.39 g/mol. Its IUPAC name is [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
PubChem CID170851480
Molecular FormulaC18H25NO12
Molecular Weight447.39 g/mol
Exact Mass447.14
IUPAC Name[(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate
SMILESCC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@H](N(OC(C)=O)C(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(30-18)14(27-10(3)22)7-26-9(2)21/h14-18H,7H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1
InChIKeyOXVAOHAXVTZPPA-ICUGJSFKSA-N
XLogP-0.60
TPSA161.04 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
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)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
The IUPAC name of [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate (CID 170851480) is [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate.
What is the SMILES notation for [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
The canonical SMILES for [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate is CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@H](N(OC(C)=O)C(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
The InChIKey is OXVAOHAXVTZPPA-ICUGJSFKSA-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(30-18)14(27-10(3)22)7-26-9(2)21/h14-18H,7H2,1-6H3/t14-,15+,16+,17-,18+/m1/s1.
What are the key properties of [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate?
[(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate has a molecular weight of 447.39 g/mol, XLogP of -0.60, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2S,3S,4R,5S)-5-[acetyl(acetyloxy)amino]-3,4-diacetyloxyoxolan-2-yl]-2-acetyloxyethyl] acetate is sourced from PubChem (CID 170851480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).