methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate

C42H40N2O12 — CID 72823442

IUPACmethyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H40N2O12/c1-50-41(45)34-22-33(43(46)47)23-35(44(48)49)37(34)56-42-40(54-27-32-20-12-5-13-21-32)39(53-26-31-18-10-4-11-19-31)38(52-25-30-16-8-3-9-17-30)36(55-42)28-51-24-29-14-6-2-7-15-29/h2-23,36,38-40,42H,24-28H2,1H3
InChIKeyLPEIIBYZSISRJT-UHFFFAOYSA-N
MW764.78 g/mol
LogP7.37
Rot. Bonds18

About methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate

methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate (PubChem CID 72823442) has the molecular formula C42H40N2O12 and a molecular weight of 764.78 g/mol. Its IUPAC name is methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate
PubChem CID72823442
Molecular FormulaC42H40N2O12
Molecular Weight764.78 g/mol
Exact Mass764.26
IUPAC Namemethyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1
InChIInChI=1S/C42H40N2O12/c1-50-41(45)34-22-33(43(46)47)23-35(44(48)49)37(34)56-42-40(54-27-32-20-12-5-13-21-32)39(53-26-31-18-10-4-11-19-31)38(52-25-30-16-8-3-9-17-30)36(55-42)28-51-24-29-14-6-2-7-15-29/h2-23,36,38-40,42H,24-28H2,1H3
InChIKeyLPEIIBYZSISRJT-UHFFFAOYSA-N
XLogP7.37
TPSA167.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500764.78
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate with MolForge

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Related Compounds

[3-nitro-4-[(2S,3S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]methanol
CID 71027417
[(2S,3R,4S,5S,6R)-2-(4-nitrobenzoyl)oxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl] 4-nitrobenzoate
CID 22806753
(2R,3R,4S,5R,6R)-2-[[(2R,3R,4S,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-6-[(2-nitrophenyl)methoxymethyl]-3,4,5-tris(phenylmethoxy)oxane
CID 122399100
(3R,6S)-6-(4-nitrophenoxy)-5-phenylmethoxy-2-(phenylmethoxymethyl)oxane-3,4-diol
CID 134865054
(2S,3S,4S,5S)-2-methoxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66509215
[(3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl] hypofluorite
CID 101133508
(2R,3S,4R,5R,6R)-2-[(4-nitrophenyl)methyl]-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 71623393
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
3-[3,5-dimethoxy-4-[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoic acid
CID 54507216
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
3,4,5-trimethoxy-2-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 101120435
methyl 5-[[(2S,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]furan-2-carboxylate
CID 10897647

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate?
The IUPAC name of methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate (CID 72823442) is methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate.
What is the SMILES notation for methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate?
The canonical SMILES for methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate is COC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1OC1OC(COCc2ccccc2)C(OCc2ccccc2)C(OCc2ccccc2)C1OCc1ccccc1.
What is the InChIKey of methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate?
The InChIKey is LPEIIBYZSISRJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N2O12/c1-50-41(45)34-22-33(43(46)47)23-35(44(48)49)37(34)56-42-40(54-27-32-20-12-5-13-21-32)39(53-26-31-18-10-4-11-19-31)38(52-25-30-16-8-3-9-17-30)36(55-42)28-51-24-29-14-6-2-7-15-29/h2-23,36,38-40,42H,24-28H2,1H3.
What are the key properties of methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate?
methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate has a molecular weight of 764.78 g/mol, XLogP of 7.37, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dinitro-2-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxybenzoate is sourced from PubChem (CID 72823442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).