2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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

C55H53N3O10 — CID 6730379

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 6730379) has the molecular formula C55H53N3O10 and a molecular weight of 916.04 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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: 6730379
• Molecular Formula: C55H53N3O10
• Molecular Weight: 916.04 g/mol
• Exact Mass: 915.37
• IUPAC Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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#CC4=CCCCC4)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1
• InChI: InChI=1S/C55H53N3O10/c1-65-31-32-67-54(64)57-44-28-27-37(26-25-36-15-6-2-7-16-36)33-43(44)55(53(57)63)46(51(61)56-35-45(60)38-17-8-3-9-18-38)48-52(62)68-49(40-21-12-5-13-22-40)47(39-19-10-4-11-20-39)58(48)50(55)41-23-14-24-42(34-41)66-30-29-59/h3-5,8-15,17-24,27-28,33-34,45-50,59-60H,2,6-7,16,29-32,35H2,1H3,(H,56,61)/t45-,46+,47+,48+,49-,50-,55+/m0/s1
• InChIKey: LVYHUEVNIZOGSY-QUOHFICZSA-N
• XLogP: 7.21
• TPSA: 164.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.04
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 6730379) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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#CC4=CCCCC4)ccc31)[C@H](c1cccc(OCCO)c1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)NC[C@H](O)c1ccccc1.

What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 LVYHUEVNIZOGSY-QUOHFICZSA-N. The full InChI is InChI=1S/C55H53N3O10/c1-65-31-32-67-54(64)57-44-28-27-37(26-25-36-15-6-2-7-16-36)33-43(44)55(53(57)63)46(51(61)56-35-45(60)38-17-8-3-9-18-38)48-52(62)68-49(40-21-12-5-13-22-40)47(39-19-10-4-11-20-39)58(48)50(55)41-23-14-24-42(34-41)66-30-29-59/h3-5,8-15,17-24,27-28,33-34,45-50,59-60H,2,6-7,16,29-32,35H2,1H3,(H,56,61)/t45-,46+,47+,48+,49-,50-,55+/m0/s1.

What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 916.04 g/mol, XLogP of 7.21, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[3-(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 6730379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).