[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate

C26H19N3O13 — CID 54123853

IUPAC[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1OC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H19N3O13/c30-24(15-1-7-18(8-2-15)27(33)34)40-13-21-23(42-26(32)17-5-11-20(12-6-17)29(37)38)22(14-39-21)41-25(31)16-3-9-19(10-4-16)28(35)36/h1-12,21-23H,13-14H2/t21-,22+,23-/m1/s1
InChIKeyQXXMXYYZFKNGIG-XPWALMASSA-N
MW581.45 g/mol
LogP3.42
Rot. Bonds10

About [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate

[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate (PubChem CID 54123853) has the molecular formula C26H19N3O13 and a molecular weight of 581.45 g/mol. Its IUPAC name is [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
PubChem CID54123853
Molecular FormulaC26H19N3O13
Molecular Weight581.45 g/mol
Exact Mass581.09
IUPAC Name[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
SMILESO=C(OC[C@H]1OC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C26H19N3O13/c30-24(15-1-7-18(8-2-15)27(33)34)40-13-21-23(42-26(32)17-5-11-20(12-6-17)29(37)38)22(14-39-21)41-25(31)16-3-9-19(10-4-16)28(35)36/h1-12,21-23H,13-14H2/t21-,22+,23-/m1/s1
InChIKeyQXXMXYYZFKNGIG-XPWALMASSA-N
XLogP3.42
TPSA217.55 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

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Related Compounds

[(3R,4S)-4-fluoro-5-hydroxy-3-(4-nitrobenzoyl)oxyoxolan-2-yl]methyl 4-nitrobenzoate
CID 118688640
[(2R)-oxolan-2-yl]methyl 4-nitrobenzoate
CID 36688887
[(2R,3S,4R)-4-butoxy-2-(trityloxymethyl)oxolan-3-yl] 4-nitrobenzoate
CID 130378412
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl 4-nitrobenzoate
CID 59090662
[(3aS,4S,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 59787851
[(4R)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] 4-nitrobenzoate
CID 67320682
[(2S,3S)-3-propyloxiran-2-yl]methyl 4-nitrobenzoate
CID 132582425
cyclopent-3-en-1-ylmethyl 4-nitrobenzoate
CID 67395687
[(2R,3R,4S,6S)-6-(6-methyl-3,5-dioxo-1,2,4-triazin-2-yl)-3,4-bis[(4-nitrobenzoyl)oxy]oxan-2-yl]methyl 4-nitrobenzoate
CID 124937323
[(2R,3R,4R)-4-benzoyloxy-3-fluorooxolan-2-yl]methyl benzoate
CID 10914900
[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
CID 158369010
[3,5-dibenzoyloxy-4-[3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 90978260

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate?
The IUPAC name of [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate (CID 54123853) is [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate.
What is the SMILES notation for [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate?
The canonical SMILES for [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate is O=C(OC[C@H]1OC[C@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1OC(=O)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate?
The InChIKey is QXXMXYYZFKNGIG-XPWALMASSA-N. The full InChI is InChI=1S/C26H19N3O13/c30-24(15-1-7-18(8-2-15)27(33)34)40-13-21-23(42-26(32)17-5-11-20(12-6-17)29(37)38)22(14-39-21)41-25(31)16-3-9-19(10-4-16)28(35)36/h1-12,21-23H,13-14H2/t21-,22+,23-/m1/s1.
What are the key properties of [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate?
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate has a molecular weight of 581.45 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate is sourced from PubChem (CID 54123853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).