[8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

C45H70N2O12 — CID 123759009

About [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate

[8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (PubChem CID 123759009) has the molecular formula C45H70N2O12 and a molecular weight of 831.06 g/mol. Its IUPAC name is [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
• PubChem CID: 123759009
• Molecular Formula: C45H70N2O12
• Molecular Weight: 831.06 g/mol
• Exact Mass: 830.49
• IUPAC Name: [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
• SMILES: COC1C(OC(=O)N2CCC(O)C2)CCC2(CO2)C1C1(C)OC1CC=C(C)CC1CC(OC(=O)N2CCCC2C(C)(C)O)C(OC)C(C2(C)OC2CC=C(C)C)C12CO2
• InChI: InChI=1S/C45H70N2O12/c1-26(2)12-14-33-43(7,59-33)38-36(53-9)31(57-40(50)47-19-10-11-32(47)41(4,5)51)22-28(45(38)25-55-45)21-27(3)13-15-34-42(6,58-34)37-35(52-8)30(16-18-44(37)24-54-44)56-39(49)46-20-17-29(48)23-46/h12-13,28-38,48,51H,10-11,14-25H2,1-9H3
• InChIKey: SOUGVTPYGWNUTQ-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 168.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	831.06
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?

The IUPAC name of [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate (CID 123759009) is [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate.

What is the SMILES notation for [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?

The canonical SMILES for [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is COC1C(OC(=O)N2CCC(O)C2)CCC2(CO2)C1C1(C)OC1CC=C(C)CC1CC(OC(=O)N2CCCC2C(C)(C)O)C(OC)C(C2(C)OC2CC=C(C)C)C12CO2.

What is the InChIKey of [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?

The InChIKey is SOUGVTPYGWNUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N2O12/c1-26(2)12-14-33-43(7,59-33)38-36(53-9)31(57-40(50)47-19-10-11-32(47)41(4,5)51)22-28(45(38)25-55-45)21-27(3)13-15-34-42(6,58-34)37-35(52-8)30(16-18-44(37)24-54-44)56-39(49)46-20-17-29(48)23-46/h12-13,28-38,48,51H,10-11,14-25H2,1-9H3.

What are the key properties of [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate?

[8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 831.06 g/mol, XLogP of 5.31, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[4-[3-[6-(3-hydroxypyrrolidine-1-carbonyl)oxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl]-3-methyloxiran-2-yl]-2-methylbut-2-enyl]-5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 123759009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).