2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C50H49N3O9 — CID 6731291

About 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6731291) has the molecular formula C50H49N3O9 and a molecular weight of 835.95 g/mol. Its IUPAC name is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6731291
• Molecular Formula: C50H49N3O9
• Molecular Weight: 835.95 g/mol
• Exact Mass: 835.35
• IUPAC Name: 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3=CCCCC3)cc12
• InChI: InChI=1S/C50H49N3O9/c1-3-27-51-46(55)41-43-47(56)62-44(36-17-11-6-12-18-36)42(35-15-9-5-10-16-35)53(43)45(37-22-24-38(25-23-37)60-29-28-54)50(41)39-32-34(20-19-33-13-7-4-8-14-33)21-26-40(39)52(48(50)57)49(58)61-31-30-59-2/h3,5-6,9-13,15-18,21-26,32,41-45,54H,1,4,7-8,14,27-31H2,2H3,(H,51,55)/t41-,42-,43-,44+,45+,50-/m0/s1
• InChIKey: KTRJFHNBWCZNBG-CZOQXRNFSA-N
• XLogP: 6.66
• TPSA: 143.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.95
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6731291) is 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is C=CCNC(=O)[C@@H]1[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@H](c2ccc(OCCO)cc2)[C@@]12C(=O)N(C(=O)OCCOC)c1ccc(C#CC3=CCCCC3)cc12.

What is the InChIKey of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is KTRJFHNBWCZNBG-CZOQXRNFSA-N. The full InChI is InChI=1S/C50H49N3O9/c1-3-27-51-46(55)41-43-47(56)62-44(36-17-11-6-12-18-36)42(35-15-9-5-10-16-35)53(43)45(37-22-24-38(25-23-37)60-29-28-54)50(41)39-32-34(20-19-33-13-7-4-8-14-33)21-26-40(39)52(48(50)57)49(58)61-31-30-59-2/h3,5-6,9-13,15-18,21-26,32,41-45,54H,1,4,7-8,14,27-31H2,2H3,(H,51,55)/t41-,42-,43-,44+,45+,50-/m0/s1.

What are the key properties of 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[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'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 835.95 g/mol, XLogP of 6.66, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-8-(prop-2-enylcarbamoyl)spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6731291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).