[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate

C21H21NO9 — CID 11059084

IUPAC[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate
SMILESO=C(OC[C@@H](C[N+](=O)[O-])[C@H]1OC(O)[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO9/c23-16-18(31-20(25)14-9-5-2-6-10-14)17(30-21(16)26)15(11-22(27)28)12-29-19(24)13-7-3-1-4-8-13/h1-10,15-18,21,23,26H,11-12H2/t15-,16-,17-,18-,21?/m1/s1
InChIKeyUHAKJKTURPMLNN-VNTIUTJASA-N
MW431.40 g/mol
LogP1.04
Rot. Bonds8

About [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate

[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate (PubChem CID 11059084) has the molecular formula C21H21NO9 and a molecular weight of 431.40 g/mol. Its IUPAC name is [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate.

Molecular Properties

Compound Name[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate
PubChem CID11059084
Molecular FormulaC21H21NO9
Molecular Weight431.40 g/mol
Exact Mass431.12
IUPAC Name[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate
SMILESO=C(OC[C@@H](C[N+](=O)[O-])[C@H]1OC(O)[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H21NO9/c23-16-18(31-20(25)14-9-5-2-6-10-14)17(30-21(16)26)15(11-22(27)28)12-29-19(24)13-7-3-1-4-8-13/h1-10,15-18,21,23,26H,11-12H2/t15-,16-,17-,18-,21?/m1/s1
InChIKeyUHAKJKTURPMLNN-VNTIUTJASA-N
XLogP1.04
TPSA145.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate with MolForge

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Related Compounds

[(2R,3S,4S)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]methyl benzoate
CID 11121877
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methyl benzoate
CID 56619465
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
[(2R,3R,4S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 54395944
[(2S,3S,4S,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423691
[(2R,3S,4S,5R,6R)-5-benzoyloxy-4,6-dihydroxy-2-(hydroxymethyl)oxan-3-yl] benzoate
CID 150845451
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-hydroxyoxolan-2-yl]methyl benzoate
CID 69423692
[(2S,3S,4R,5R)-4-benzoyloxy-2-[(1R)-1-benzoyloxy-2-hydroxyethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 90941981
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate?
The IUPAC name of [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate (CID 11059084) is [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate.
What is the SMILES notation for [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate?
The canonical SMILES for [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate is O=C(OC[C@@H](C[N+](=O)[O-])[C@H]1OC(O)[C@H](O)[C@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate?
The InChIKey is UHAKJKTURPMLNN-VNTIUTJASA-N. The full InChI is InChI=1S/C21H21NO9/c23-16-18(31-20(25)14-9-5-2-6-10-14)17(30-21(16)26)15(11-22(27)28)12-29-19(24)13-7-3-1-4-8-13/h1-10,15-18,21,23,26H,11-12H2/t15-,16-,17-,18-,21?/m1/s1.
What are the key properties of [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate?
[(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate has a molecular weight of 431.40 g/mol, XLogP of 1.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(2R,3R,4R)-3-benzoyloxy-4,5-dihydroxyoxolan-2-yl]-3-nitropropyl] benzoate is sourced from PubChem (CID 11059084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).