[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

C15H21N3O8 — CID 164609116

IUPAC[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@@H](CN=[N+]=[N-])OC(C)=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C15H21N3O8/c1-9(19)22-8-14-13(25-11(3)21)4-5-15(26-14)23-7-12(6-17-18-16)24-10(2)20/h4-5,12-15H,6-8H2,1-3H3/t12-,13+,14-,15+/m1/s1
InChIKeyBTOZNEZFMYEHKM-BARDWOONSA-N
MW371.35 g/mol
LogP1.02
Rot. Bonds9

About [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate

[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (PubChem CID 164609116) has the molecular formula C15H21N3O8 and a molecular weight of 371.35 g/mol. Its IUPAC name is [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
PubChem CID164609116
Molecular FormulaC15H21N3O8
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@H](OC[C@@H](CN=[N+]=[N-])OC(C)=O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C15H21N3O8/c1-9(19)22-8-14-13(25-11(3)21)4-5-15(26-14)23-7-12(6-17-18-16)24-10(2)20/h4-5,12-15H,6-8H2,1-3H3/t12-,13+,14-,15+/m1/s1
InChIKeyBTOZNEZFMYEHKM-BARDWOONSA-N
XLogP1.02
TPSA146.12 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate (CID 164609116) is [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@H](OC[C@@H](CN=[N+]=[N-])OC(C)=O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
The InChIKey is BTOZNEZFMYEHKM-BARDWOONSA-N. The full InChI is InChI=1S/C15H21N3O8/c1-9(19)22-8-14-13(25-11(3)21)4-5-15(26-14)23-7-12(6-17-18-16)24-10(2)20/h4-5,12-15H,6-8H2,1-3H3/t12-,13+,14-,15+/m1/s1.
What are the key properties of [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate?
[(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate has a molecular weight of 371.35 g/mol, XLogP of 1.02, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,6S)-3-acetyloxy-6-[(2R)-2-acetyloxy-3-azidopropoxy]-3,6-dihydro-2H-pyran-2-yl]methyl acetate is sourced from PubChem (CID 164609116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).