[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate

C29H25NO6 — CID 90475561

IUPAC[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
SMILESO=C(OC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H25NO6/c31-27(20-35-28(32)22-16-18-26(19-17-22)30(33)34)21-36-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27,31H,20-21H2/t27-/m0/s1
InChIKeySPKLXTADUNVTGS-MHZLTWQESA-N
MW483.52 g/mol
LogP5.12
Rot. Bonds10

About [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate

[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate (PubChem CID 90475561) has the molecular formula C29H25NO6 and a molecular weight of 483.52 g/mol. Its IUPAC name is [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
PubChem CID90475561
Molecular FormulaC29H25NO6
Molecular Weight483.52 g/mol
Exact Mass483.17
IUPAC Name[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate
SMILESO=C(OC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H25NO6/c31-27(20-35-28(32)22-16-18-26(19-17-22)30(33)34)21-36-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27,31H,20-21H2/t27-/m0/s1
InChIKeySPKLXTADUNVTGS-MHZLTWQESA-N
XLogP5.12
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.52
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-hydroxy-3-phenylpropyl) 4-nitrobenzoate
CID 135006261
2-phenylpropan-2-yl 4-nitrobenzoate
CID 4207354
[2-hydroxy-3-(2-iodopropan-2-yloxy)propyl] benzoate
CID 166949518
(1S,2S)-2-[benzyl(methyl)amino]-1-(4-nitrophenyl)-3-trityloxypropan-1-ol
CID 102357270
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
1-nitro-4-(2-trityloxyethyl)benzene
CID 17201978
(4-nitrophenyl)methyl 4-phenylbenzoate
CID 2418222
[(2R)-3-hydroxy-2-[[(1R)-1-phenylethyl]amino]propyl] 4-nitrobenzoate
CID 11290873
[(2S)-4-phenyl-2-pyrrol-1-ylbutyl] 4-nitrobenzoate
CID 118288346
[2-(4-methoxybenzoyl)oxy-1-phenylethyl] 4-nitrobenzoate
CID 10717064
1-(4-nitrophenoxy)-3-phenoxypropan-2-ol
CID 10493641
2,2,2-trichloroethyl 4-nitrobenzoate
CID 528017

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate?
The IUPAC name of [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate (CID 90475561) is [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate.
What is the SMILES notation for [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate?
The canonical SMILES for [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate is O=C(OC[C@H](O)COC(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate?
The InChIKey is SPKLXTADUNVTGS-MHZLTWQESA-N. The full InChI is InChI=1S/C29H25NO6/c31-27(20-35-28(32)22-16-18-26(19-17-22)30(33)34)21-36-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-19,27,31H,20-21H2/t27-/m0/s1.
What are the key properties of [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate?
[(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate has a molecular weight of 483.52 g/mol, XLogP of 5.12, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-3-trityloxypropyl] 4-nitrobenzoate is sourced from PubChem (CID 90475561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).