[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C35H60N2O12 — CID 20740591

IUPAC[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCC(COCC1CO1)(COCC1CO1)COC(=O)NCC1(C)CC(NC(=O)OCC(C)(COCC2CO2)COCC2CO2)CC(C)(C)C1
InChIInChI=1S/C35H60N2O12/c1-6-35(22-42-11-28-15-46-28,23-43-12-29-16-47-29)24-49-30(38)36-18-33(4)8-25(7-32(2,3)17-33)37-31(39)48-21-34(5,19-40-9-26-13-44-26)20-41-10-27-14-45-27/h25-29H,6-24H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyJENHWFXHXOYVBZ-UHFFFAOYSA-N
MW700.87 g/mol
LogP3.09
Rot. Bonds24

About [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 20740591) has the molecular formula C35H60N2O12 and a molecular weight of 700.87 g/mol. Its IUPAC name is [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Name[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID20740591
Molecular FormulaC35H60N2O12
Molecular Weight700.87 g/mol
Exact Mass700.41
IUPAC Name[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCC(COCC1CO1)(COCC1CO1)COC(=O)NCC1(C)CC(NC(=O)OCC(C)(COCC2CO2)COCC2CO2)CC(C)(C)C1
InChIInChI=1S/C35H60N2O12/c1-6-35(22-42-11-28-15-46-28,23-43-12-29-16-47-29)24-49-30(38)36-18-33(4)8-25(7-32(2,3)17-33)37-31(39)48-21-34(5,19-40-9-26-13-44-26)20-41-10-27-14-45-27/h25-29H,6-24H2,1-5H3,(H,36,38)(H,37,39)
InChIKeyJENHWFXHXOYVBZ-UHFFFAOYSA-N
XLogP3.09
TPSA163.70 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.87
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 20740591) is [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCC(COCC1CO1)(COCC1CO1)COC(=O)NCC1(C)CC(NC(=O)OCC(C)(COCC2CO2)COCC2CO2)CC(C)(C)C1.
What is the InChIKey of [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is JENHWFXHXOYVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2O12/c1-6-35(22-42-11-28-15-46-28,23-43-12-29-16-47-29)24-49-30(38)36-18-33(4)8-25(7-32(2,3)17-33)37-31(39)48-21-34(5,19-40-9-26-13-44-26)20-41-10-27-14-45-27/h25-29H,6-24H2,1-5H3,(H,36,38)(H,37,39).
What are the key properties of [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 700.87 g/mol, XLogP of 3.09, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propyl] N-[3-[[2,2-bis(oxiran-2-ylmethoxymethyl)butoxycarbonylamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 20740591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).