2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-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

C51H49N3O11 — CID 6731761

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-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'-(4-hydroxybut-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 6731761) has the molecular formula C51H49N3O11 and a molecular weight of 879.96 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-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'-(4-hydroxybut-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: 6731761
• Molecular Formula: C51H49N3O11
• Molecular Weight: 879.96 g/mol
• Exact Mass: 879.34
• IUPAC Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-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#CCCO)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/C51H49N3O11/c1-62-29-30-64-50(61)53-39-25-24-33(15-13-14-26-55)31-38(39)51(49(53)60)42(47(58)52-32-40(57)34-16-5-2-6-17-34)44-48(59)65-45(36-20-9-4-10-21-36)43(35-18-7-3-8-19-35)54(44)46(51)37-22-11-12-23-41(37)63-28-27-56/h2-12,16-25,31,40,42-46,55-57H,14,26-30,32H2,1H3,(H,52,58)/t40-,42-,43-,44-,45+,46+,51-/m0/s1
• InChIKey: NJHPPGQGJGKHKI-RROQDANOSA-N
• XLogP: 5.09
• TPSA: 184.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	879.96
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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'-(4-hydroxybut-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'-(4-hydroxybut-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 6731761) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-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'-(4-hydroxybut-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'-(4-hydroxybut-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#CCCO)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'-(4-hydroxybut-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 NJHPPGQGJGKHKI-RROQDANOSA-N. The full InChI is InChI=1S/C51H49N3O11/c1-62-29-30-64-50(61)53-39-25-24-33(15-13-14-26-55)31-38(39)51(49(53)60)42(47(58)52-32-40(57)34-16-5-2-6-17-34)44-48(59)65-45(36-20-9-4-10-21-36)43(35-18-7-3-8-19-35)54(44)46(51)37-22-11-12-23-41(37)63-28-27-56/h2-12,16-25,31,40,42-46,55-57H,14,26-30,32H2,1H3,(H,52,58)/t40-,42-,43-,44-,45+,46+,51-/m0/s1.

What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-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'-(4-hydroxybut-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 879.96 g/mol, XLogP of 5.09, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-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 6731761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).