ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid

C24H40NO8P — CID 138719926

About ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid

ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid (PubChem CID 138719926) has the molecular formula C24H40NO8P and a molecular weight of 501.56 g/mol. Its IUPAC name is ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid.

Molecular Properties

• Compound Name: ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid
• PubChem CID: 138719926
• Molecular Formula: C24H40NO8P
• Molecular Weight: 501.56 g/mol
• Exact Mass: 501.25
• IUPAC Name: ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid
• SMILES: CCOP(=O)(O)CCC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)OC3CC=C(C)C)[C@@H]2OC)C1
• InChI: InChI=1S/C24H40NO8P/c1-6-31-34(27,28)12-10-17-13-25(14-17)22(26)32-18-9-11-24(15-30-24)21(20(18)29-5)23(4)19(33-23)8-7-16(2)3/h7,17-21H,6,8-15H2,1-5H3,(H,27,28)/t18-,19?,20-,21-,23+,24+/m1/s1
• InChIKey: JSJFAQNZZQYNJJ-SAYCDUDNSA-N
• XLogP: 3.74
• TPSA: 110.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.56
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid?

The IUPAC name of ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid (CID 138719926) is ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid.

What is the SMILES notation for ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid?

The canonical SMILES for ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid is CCOP(=O)(O)CCC1CN(C(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)OC3CC=C(C)C)[C@@H]2OC)C1.

What is the InChIKey of ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid?

The InChIKey is JSJFAQNZZQYNJJ-SAYCDUDNSA-N. The full InChI is InChI=1S/C24H40NO8P/c1-6-31-34(27,28)12-10-17-13-25(14-17)22(26)32-18-9-11-24(15-30-24)21(20(18)29-5)23(4)19(33-23)8-7-16(2)3/h7,17-21H,6,8-15H2,1-5H3,(H,27,28)/t18-,19?,20-,21-,23+,24+/m1/s1.

What are the key properties of ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid?

ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid has a molecular weight of 501.56 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethoxy-[2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]ethyl]phosphinic acid is sourced from PubChem (CID 138719926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).