[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate

C20H21NO6 — CID 143964092

IUPAC[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
SMILESCC1CC(COCc2ccccc2)OC1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21NO6/c1-14-11-18(13-25-12-15-5-3-2-4-6-15)26-20(14)27-19(22)16-7-9-17(10-8-16)21(23)24/h2-10,14,18,20H,11-13H2,1H3
InChIKeyPPBKZEFQWLWAGH-UHFFFAOYSA-N
MW371.39 g/mol
LogP3.72
Rot. Bonds7

About [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate

[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate (PubChem CID 143964092) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
PubChem CID143964092
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate
SMILESCC1CC(COCc2ccccc2)OC1OC(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H21NO6/c1-14-11-18(13-25-12-15-5-3-2-4-6-15)26-20(14)27-19(22)16-7-9-17(10-8-16)21(23)24/h2-10,14,18,20H,11-13H2,1H3
InChIKeyPPBKZEFQWLWAGH-UHFFFAOYSA-N
XLogP3.72
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.72
H-Bond Donors ≤ 50
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'}

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Related Compounds

[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
(3S,5S)-2-methoxy-3-methyl-5-(phenylmethoxymethyl)oxolane
CID 71070891
3-methyl-5-(phenylmethoxymethyl)oxolane-2-carboxamide
CID 91431609
[3-[(1S)-1-phenylmethoxyethyl]cyclobutyl] 4-nitrobenzoate
CID 68798263
[5-(4-fluoro-2-methylphenyl)-6-(4-nitrobenzoyl)oxy-4-(phenylmethoxymethyl)oxan-3-yl]methyl 4-nitrobenzoate
CID 86620049
[(2R,6S)-2,6-dimethyloxan-4-yl] 4-nitrobenzoate
CID 58498894
(2R)-2-[(4-nitrophenyl)methoxymethyl]oxirane
CID 129386146
[(2S,3R,4S,5R,6R)-3,5-dihydroxy-2-methoxy-6-(trityloxymethyl)oxan-4-yl] 4-nitrobenzoate
CID 11261767
[(2R,3S,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-methyloxolan-3-yl] 4-nitrobenzoate
CID 158369010
[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)cyclohexyl] 4-nitrobenzoate
CID 137441909
[(2R,3R,5S,6R)-6-methoxy-2-methyl-5-(4-nitrobenzoyl)oxyoxan-3-yl] 4-nitrobenzoate
CID 40805842
[(2S,3R,4R,5S,6R)-3-acetamido-2-(4-nitrophenoxy)-6-(phenylmethoxymethyl)-5-sulfooxyoxan-4-yl] benzoate;N,N-dimethylmethanamine
CID 72547269

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate?
The IUPAC name of [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate (CID 143964092) is [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate.
What is the SMILES notation for [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate?
The canonical SMILES for [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate is CC1CC(COCc2ccccc2)OC1OC(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate?
The InChIKey is PPBKZEFQWLWAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO6/c1-14-11-18(13-25-12-15-5-3-2-4-6-15)26-20(14)27-19(22)16-7-9-17(10-8-16)21(23)24/h2-10,14,18,20H,11-13H2,1H3.
What are the key properties of [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate?
[3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate has a molecular weight of 371.39 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-(phenylmethoxymethyl)oxolan-2-yl] 4-nitrobenzoate is sourced from PubChem (CID 143964092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).