[(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate

C23H20N2O9 — CID 102521061

IUPAC[(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate
SMILESC#C[C@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)OC[C@]1(C)CCOCc1ccccc1
InChIInChI=1S/C23H20N2O9/c1-3-23(34-20(26)17-11-18(24(28)29)13-19(12-17)25(30)31)21(27)33-15-22(23,2)9-10-32-14-16-7-5-4-6-8-16/h1,4-8,11-13H,9-10,14-15H2,2H3/t22-,23-/m0/s1
InChIKeyBMVYNGYMRCZGTC-GOTSBHOMSA-N
MW468.42 g/mol
LogP3.20
Rot. Bonds9

About [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate

[(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate (PubChem CID 102521061) has the molecular formula C23H20N2O9 and a molecular weight of 468.42 g/mol. Its IUPAC name is [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate.

Molecular Properties

Compound Name[(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate
PubChem CID102521061
Molecular FormulaC23H20N2O9
Molecular Weight468.42 g/mol
Exact Mass468.12
IUPAC Name[(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate
SMILESC#C[C@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)OC[C@]1(C)CCOCc1ccccc1
InChIInChI=1S/C23H20N2O9/c1-3-23(34-20(26)17-11-18(24(28)29)13-19(12-17)25(30)31)21(27)33-15-22(23,2)9-10-32-14-16-7-5-4-6-8-16/h1,4-8,11-13H,9-10,14-15H2,2H3/t22-,23-/m0/s1
InChIKeyBMVYNGYMRCZGTC-GOTSBHOMSA-N
XLogP3.20
TPSA148.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3,5-dinitro-N-(2-phenylmethoxyethyl)benzamide
CID 563554
[(1S,2S)-2-phenyl-1-trimethylsilylcyclopentyl] 3,5-dinitrobenzoate
CID 139094062
3-amino-5-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 143923107
3,5-dinitrobenzoic acid;(2R)-2-phenylmethoxypropan-1-ol
CID 71407886
4-nitro-N-(2-phenylmethoxyethyl)benzamide
CID 99818504
(4-methylphenyl)methyl 3,5-dinitrobenzoate
CID 101152579
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
3-[(2-methyl-3-phenylmethoxypropyl)carbamoyl]-5-nitrobenzoic acid
CID 119182962
dimethyl 3-nitro-5-(2-phenylmethoxyethyl)benzene-1,2-dicarboxylate
CID 166152247
[(3R)-4-phenylhexan-3-yl] 3,5-dinitrobenzoate
CID 44726304
acetic acid;phenylmethoxymethylbenzene
CID 175214238

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate?
The IUPAC name of [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate (CID 102521061) is [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate.
What is the SMILES notation for [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate?
The canonical SMILES for [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate is C#C[C@]1(OC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)C(=O)OC[C@]1(C)CCOCc1ccccc1.
What is the InChIKey of [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate?
The InChIKey is BMVYNGYMRCZGTC-GOTSBHOMSA-N. The full InChI is InChI=1S/C23H20N2O9/c1-3-23(34-20(26)17-11-18(24(28)29)13-19(12-17)25(30)31)21(27)33-15-22(23,2)9-10-32-14-16-7-5-4-6-8-16/h1,4-8,11-13H,9-10,14-15H2,2H3/t22-,23-/m0/s1.
What are the key properties of [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate?
[(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate has a molecular weight of 468.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-ethynyl-4-methyl-2-oxo-4-(2-phenylmethoxyethyl)oxolan-3-yl] 3,5-dinitrobenzoate is sourced from PubChem (CID 102521061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).