dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate

C51H81Cl2N3O17 — CID 159527661

About dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate

dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate (PubChem CID 159527661) has the molecular formula C51H81Cl2N3O17 and a molecular weight of 1079.12 g/mol. Its IUPAC name is dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate.

Molecular Properties

• Compound Name: dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
• PubChem CID: 159527661
• Molecular Formula: C51H81Cl2N3O17
• Molecular Weight: 1079.12 g/mol
• Exact Mass: 1077.49
• IUPAC Name: dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate
• SMILES: COCCOCCN.COCCOCCNC(=O)O[C@@H]1CC[C@]2(CO2)C(C2(C)O[C@@H]2/C=C/C(C)C)[C@@H]1OC.CO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1)CO2.ClCCl
• InChI: InChI=1S/C23H29NO8.C22H37NO7.C5H13NO2.CH2Cl2/c1-14(2)5-10-18-22(3,32-18)20-19(28-4)17(11-12-23(20)13-29-23)31-21(25)30-16-8-6-15(7-9-16)24(26)27;1-15(2)6-7-17-21(3,30-17)19-18(26-5)16(8-9-22(19)14-28-22)29-20(24)23-10-11-27-13-12-25-4;1-7-4-5-8-3-2-6;2-1-3/h5-10,14,17-20H,11-13H2,1-4H3;6-7,15-19H,8-14H2,1-5H3,(H,23,24);2-6H2,1H3;1H2/b10-5+;7-6+;;/t17-,18-,19-,20?,22?,23+;16-,17-,18-,19?,21?,22+;;/m11../s1
• InChIKey: MCOXVWCKGHDMIE-KKSCAHSDSA-N
• XLogP: 7.38
• TPSA: 248.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.12
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

The IUPAC name of dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate (CID 159527661) is dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate.

What is the SMILES notation for dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

The canonical SMILES for dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate is COCCOCCN.COCCOCCNC(=O)O[C@@H]1CC[C@]2(CO2)C(C2(C)O[C@@H]2/C=C/C(C)C)[C@@H]1OC.CO[C@H]1C(C2(C)O[C@@H]2/C=C/C(C)C)[C@]2(CC[C@H]1OC(=O)Oc1ccc([N+](=O)[O-])cc1)CO2.ClCCl.

What is the InChIKey of dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

The InChIKey is MCOXVWCKGHDMIE-KKSCAHSDSA-N. The full InChI is InChI=1S/C23H29NO8.C22H37NO7.C5H13NO2.CH2Cl2/c1-14(2)5-10-18-22(3,32-18)20-19(28-4)17(11-12-23(20)13-29-23)31-21(25)30-16-8-6-15(7-9-16)24(26)27;1-15(2)6-7-17-21(3,30-17)19-18(26-5)16(8-9-22(19)14-28-22)29-20(24)23-10-11-27-13-12-25-4;1-7-4-5-8-3-2-6;2-1-3/h5-10,14,17-20H,11-13H2,1-4H3;6-7,15-19H,8-14H2,1-5H3,(H,23,24);2-6H2,1H3;1H2/b10-5+;7-6+;;/t17-,18-,19-,20?,22?,23+;16-,17-,18-,19?,21?,22+;;/m11../s1.

What are the key properties of dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate?

dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate has a molecular weight of 1079.12 g/mol, XLogP of 7.38, 23 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for dichloromethane;2-(2-methoxyethoxy)ethanamine;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate;[(3R,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 159527661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).