[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate

C15H21NO11 — CID 14631037

IUPAC[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO11/c1-7(17)23-6-12-14(25-9(3)19)15(26-10(4)20)13(24-8(2)18)11(27-12)5-16(21)22/h11-15H,5-6H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyGAGQOGKPHGJTNW-AIEDFZFUSA-N
MW391.33 g/mol
LogP-0.61
Rot. Bonds7

About [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate

[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate (PubChem CID 14631037) has the molecular formula C15H21NO11 and a molecular weight of 391.33 g/mol. Its IUPAC name is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate
PubChem CID14631037
Molecular FormulaC15H21NO11
Molecular Weight391.33 g/mol
Exact Mass391.11
IUPAC Name[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](C[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
InChIInChI=1S/C15H21NO11/c1-7(17)23-6-12-14(25-9(3)19)15(26-10(4)20)13(24-8(2)18)11(27-12)5-16(21)22/h11-15H,5-6H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1
InChIKeyGAGQOGKPHGJTNW-AIEDFZFUSA-N
XLogP-0.61
TPSA157.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.33
LogP ≤ 5-0.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(5R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]methyl acetate
CID 118601719
[(2R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]methyl acetate
CID 131700350
[(2R,3S,4S,5S,6S)-3,4,5-triacetyloxy-6-fluorooxan-2-yl]methyl acetate
CID 7427859
2-[(2R,3S,4R,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 11269290
2-[3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]acetic acid
CID 22498105
gold(1+);(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxane-2-thiolate
CID 122364678
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 124584757
[(2S,3S,4R,5S)-3,4-diacetyloxy-5-fluorooxolan-2-yl]methyl acetate
CID 14260687
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3R,4R,6S)-3,4,5-triacetyloxy-6-sulfanyloxan-2-yl]methyl acetate
CID 155816250
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate (CID 14631037) is [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](C[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate?
The InChIKey is GAGQOGKPHGJTNW-AIEDFZFUSA-N. The full InChI is InChI=1S/C15H21NO11/c1-7(17)23-6-12-14(25-9(3)19)15(26-10(4)20)13(24-8(2)18)11(27-12)5-16(21)22/h11-15H,5-6H2,1-4H3/t11-,12+,13-,14-,15+/m0/s1.
What are the key properties of [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate?
[(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate has a molecular weight of 391.33 g/mol, XLogP of -0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5S,6S)-3,4,5-triacetyloxy-6-(nitromethyl)oxan-2-yl]methyl acetate is sourced from PubChem (CID 14631037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).