[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate

C26H21NO10 — CID 102461634

IUPAC[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)C(O)(C(=O)c2ccc([N+](=O)[O-])cc2)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C26H21NO10/c28-15-20-21(35-24(30)17-7-3-1-4-8-17)23(36-25(31)18-9-5-2-6-10-18)26(32,37-20)22(29)16-11-13-19(14-12-16)27(33)34/h1-14,20-21,23,28,32H,15H2/t20-,21-,23-,26?/m1/s1
InChIKeyHVLVDSHZAVBSMI-XVXKENINSA-N
MW507.45 g/mol
LogP2.31
Rot. Bonds8

About [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate

[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate (PubChem CID 102461634) has the molecular formula C26H21NO10 and a molecular weight of 507.45 g/mol. Its IUPAC name is [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate
PubChem CID102461634
Molecular FormulaC26H21NO10
Molecular Weight507.45 g/mol
Exact Mass507.12
IUPAC Name[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate
SMILESO=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)C(O)(C(=O)c2ccc([N+](=O)[O-])cc2)O[C@@H]1CO)c1ccccc1
InChIInChI=1S/C26H21NO10/c28-15-20-21(35-24(30)17-7-3-1-4-8-17)23(36-25(31)18-9-5-2-6-10-18)26(32,37-20)22(29)16-11-13-19(14-12-16)27(33)34/h1-14,20-21,23,28,32H,15H2/t20-,21-,23-,26?/m1/s1
InChIKeyHVLVDSHZAVBSMI-XVXKENINSA-N
XLogP2.31
TPSA162.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate with MolForge

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Related Compounds

[4-hydroxy-2-(hydroxymethyl)-6-methoxy-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 591303
[6-(hydroxymethyl)-5-oxo-6-phenyl-2H-pyran-2-yl] 4-nitrobenzoate
CID 101213168
[(2R,3S,4R,5R,6R)-4-benzoyloxy-5-(2,4-dinitroanilino)-2-(hydroxymethyl)-6-methoxyoxan-3-yl] benzoate
CID 101348760
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
[(2R,3S,4S,5R,6R)-4,5-dibenzoyloxy-3-hydroxy-6-(4-nitrophenyl)sulfanyloxan-2-yl]methyl benzoate
CID 131885113
[(1R,4S)-7-bicyclo[2.2.1]hept-2-enyl] 4-nitrobenzoate
CID 139053549
[(1R,5S,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl] 4-nitrobenzoate
CID 100893372
[4-[(2S,3S)-3-(hydroxymethyl)oxiran-2-yl]phenyl] 4-nitrobenzoate
CID 57236500
[(2R,3R,4R,5R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 70179922
(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-2-(4-nitrophenyl)oxane-2,3,4,5-tetrol
CID 70461304
[(2S,3S,5S)-4-benzoyloxy-2-ethyl-5-hydroxy-5-(phosphanylmethoxymethyl)oxolan-3-yl] benzoate
CID 90894961
[(2R,3R,4S)-3,4-bis[(4-nitrobenzoyl)oxy]oxolan-2-yl]methyl 4-nitrobenzoate
CID 54123853

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate (CID 102461634) is [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate is O=C(O[C@H]1[C@@H](OC(=O)c2ccccc2)C(O)(C(=O)c2ccc([N+](=O)[O-])cc2)O[C@@H]1CO)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate?
The InChIKey is HVLVDSHZAVBSMI-XVXKENINSA-N. The full InChI is InChI=1S/C26H21NO10/c28-15-20-21(35-24(30)17-7-3-1-4-8-17)23(36-25(31)18-9-5-2-6-10-18)26(32,37-20)22(29)16-11-13-19(14-12-16)27(33)34/h1-14,20-21,23,28,32H,15H2/t20-,21-,23-,26?/m1/s1.
What are the key properties of [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate?
[(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate has a molecular weight of 507.45 g/mol, XLogP of 2.31, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-4-benzoyloxy-5-hydroxy-2-(hydroxymethyl)-5-(4-nitrobenzoyl)oxolan-3-yl] benzoate is sourced from PubChem (CID 102461634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).