[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid

C38H58N2O17 — CID 159270347

IUPAC[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid
SMILESCOC(=O)OCC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1OC(=O)OC.COC(=O)OCC(C)(C)c1cc(C(C)(C)C)ccc1OC(=O)OC.O=[N+]([O-])O.[2H]CC
InChIInChI=1S/C18H25NO8.C18H26O6.C2H6.HNO3/c1-17(2,3)11-8-12(18(4,5)10-26-15(20)24-6)14(27-16(21)25-7)9-13(11)19(22)23;1-17(2,3)12-8-9-14(24-16(20)22-7)13(10-12)18(4,5)11-23-15(19)21-6;1-2;2-1(3)4/h8-9H,10H2,1-7H3;8-10H,11H2,1-7H3;1-2H3;(H,2,3,4)/i;;1D;
InChIKeyMEABYEQRPBZMNC-XZVVQQHRSA-N
MW815.89 g/mol
LogP8.97
Rot. Bonds9

About [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid

[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid (PubChem CID 159270347) has the molecular formula C38H58N2O17 and a molecular weight of 815.89 g/mol. Its IUPAC name is [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid.

Molecular Properties

Compound Name[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid
PubChem CID159270347
Molecular FormulaC38H58N2O17
Molecular Weight815.89 g/mol
Exact Mass815.38
IUPAC Name[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid
SMILESCOC(=O)OCC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1OC(=O)OC.COC(=O)OCC(C)(C)c1cc(C(C)(C)C)ccc1OC(=O)OC.O=[N+]([O-])O.[2H]CC
InChIInChI=1S/C18H25NO8.C18H26O6.C2H6.HNO3/c1-17(2,3)11-8-12(18(4,5)10-26-15(20)24-6)14(27-16(21)25-7)9-13(11)19(22)23;1-17(2,3)12-8-9-14(24-16(20)22-7)13(10-12)18(4,5)11-23-15(19)21-6;1-2;2-1(3)4/h8-9H,10H2,1-7H3;8-10H,11H2,1-7H3;1-2H3;(H,2,3,4)/i;;1D;
InChIKeyMEABYEQRPBZMNC-XZVVQQHRSA-N
XLogP8.97
TPSA248.63 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500815.89
LogP ≤ 58.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid with MolForge

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Related Compounds

[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate
CID 59544142
[2-(5-tert-butyl-2-methoxycarbonyloxy-4-nitrophenyl)-2-methylpropyl] formate
CID 134568959
2,4-ditert-butyl-6-nitrophenol;(2,4-ditert-butyl-5-nitrophenyl) methyl carbonate
CID 159114276
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
[4-tert-butyl-2-(2-cyanopropan-2-yl)phenyl] methyl carbonate
CID 59544146
[2-bromo-4-tert-butyl-6-(1,1,1,3,3,3-hexadeuterio-2-methylpropan-2-yl)-3-nitrophenyl] methyl carbonate
CID 158877567
[2-(4-acetamido-3-nitrophenyl)-2-methylpropyl] acetate
CID 139892263
methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate
CID 126644844
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
(2,4-ditert-butylphenyl) 2-(3,5-ditert-butyl-4-hydroxyphenyl)acetate
CID 14832985
ethyl [2-nitro-4-(trifluoromethyl)phenyl] carbonate
CID 30329
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid?
The IUPAC name of [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid (CID 159270347) is [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid.
What is the SMILES notation for [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid?
The canonical SMILES for [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid is COC(=O)OCC(C)(C)c1cc(C(C)(C)C)c([N+](=O)[O-])cc1OC(=O)OC.COC(=O)OCC(C)(C)c1cc(C(C)(C)C)ccc1OC(=O)OC.O=[N+]([O-])O.[2H]CC.
What is the InChIKey of [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid?
The InChIKey is MEABYEQRPBZMNC-XZVVQQHRSA-N. The full InChI is InChI=1S/C18H25NO8.C18H26O6.C2H6.HNO3/c1-17(2,3)11-8-12(18(4,5)10-26-15(20)24-6)14(27-16(21)25-7)9-13(11)19(22)23;1-17(2,3)12-8-9-14(24-16(20)22-7)13(10-12)18(4,5)11-23-15(19)21-6;1-2;2-1(3)4/h8-9H,10H2,1-7H3;8-10H,11H2,1-7H3;1-2H3;(H,2,3,4)/i;;1D;.
What are the key properties of [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid?
[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid has a molecular weight of 815.89 g/mol, XLogP of 8.97, 9 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)-5-nitrophenyl] methyl carbonate;[4-tert-butyl-2-(1-methoxycarbonyloxy-2-methylpropan-2-yl)phenyl] methyl carbonate;deuterioethane;nitric acid is sourced from PubChem (CID 159270347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).