[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate

C29H46N2O7 — CID 126580691

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate (PubChem CID 126580691) has the molecular formula C29H46N2O7 and a molecular weight of 534.69 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate
• PubChem CID: 126580691
• Molecular Formula: C29H46N2O7
• Molecular Weight: 534.69 g/mol
• Exact Mass: 534.33
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate
• SMILES: C=CCOC(=O)N(CC)CCCC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1
• InChI: InChI=1S/C29H46N2O7/c1-7-16-35-26(32)30(8-2)15-9-10-21-17-31(18-21)27(33)37-22-13-14-29(19-36-29)25(24(22)34-6)28(5)23(38-28)12-11-20(3)4/h7,11,21-25H,1,8-10,12-19H2,2-6H3/t22-,23-,24-,25-,28+,29+/m1/s1
• InChIKey: RRJOGQSABFPIEH-UICSCKNMSA-N
• XLogP: 4.56
• TPSA: 93.37 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.69
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?

The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate (CID 126580691) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate.

What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?

The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate is C=CCOC(=O)N(CC)CCCC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)C1.

What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?

The InChIKey is RRJOGQSABFPIEH-UICSCKNMSA-N. The full InChI is InChI=1S/C29H46N2O7/c1-7-16-35-26(32)30(8-2)15-9-10-21-17-31(18-21)27(33)37-22-13-14-29(19-36-29)25(24(22)34-6)28(5)23(38-28)12-11-20(3)4/h7,11,21-25H,1,8-10,12-19H2,2-6H3/t22-,23-,24-,25-,28+,29+/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate?

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate has a molecular weight of 534.69 g/mol, XLogP of 4.56, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[3-[ethyl(prop-2-enoxycarbonyl)amino]propyl]azetidine-1-carboxylate is sourced from PubChem (CID 126580691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).