2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C56H50N6O10 — CID 6731958

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731958) has the molecular formula C56H50N6O10 and a molecular weight of 967.05 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6731958
• Molecular Formula: C56H50N6O10
• Molecular Weight: 967.05 g/mol
• Exact Mass: 966.36
• IUPAC Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO
• InChI: InChI=1S/C56H50N6O10/c1-69-32-33-71-55(68)61-43-28-27-36(16-15-29-60-44-25-13-12-24-42(44)58-59-60)34-41(43)56(54(61)67)47(52(65)57-35-45(64)37-17-5-2-6-18-37)49-53(66)72-50(39-21-9-4-10-22-39)48(38-19-7-3-8-20-38)62(49)51(56)40-23-11-14-26-46(40)70-31-30-63/h2-14,17-28,34,45,47-51,63-64H,29-33,35H2,1H3,(H,57,65)/t45-,47-,48-,49-,50+,51+,56-/m0/s1
• InChIKey: SANUUYGKLUGXCY-OCTACTQVSA-N
• XLogP: 6.15
• TPSA: 194.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.05
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731958) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CCn4nnc5ccccc54)ccc31)[C@H](C(=O)NC[C@H](O)c1ccccc1)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccccc1OCCO.

What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is SANUUYGKLUGXCY-OCTACTQVSA-N. The full InChI is InChI=1S/C56H50N6O10/c1-69-32-33-71-55(68)61-43-28-27-36(16-15-29-60-44-25-13-12-24-42(44)58-59-60)34-41(43)56(54(61)67)47(52(65)57-35-45(64)37-17-5-2-6-18-37)49-53(66)72-50(39-21-9-4-10-22-39)48(38-19-7-3-8-20-38)62(49)51(56)40-23-11-14-26-46(40)70-31-30-63/h2-14,17-28,34,45,47-51,63-64H,29-33,35H2,1H3,(H,57,65)/t45-,47-,48-,49-,50+,51+,56-/m0/s1.

What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 967.05 g/mol, XLogP of 6.15, 14 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[3-(benzotriazol-1-yl)prop-1-ynyl]-6-[2-(2-hydroxyethoxy)phenyl]-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).