(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

C43H38N2O11 — CID 6710384

About (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid

(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (PubChem CID 6710384) has the molecular formula C43H38N2O11 and a molecular weight of 758.78 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

Molecular Properties

• Compound Name: (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
• PubChem CID: 6710384
• Molecular Formula: C43H38N2O11
• Molecular Weight: 758.78 g/mol
• Exact Mass: 758.25
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid
• SMILES: COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC
• InChI: InChI=1S/C43H38N2O11/c1-53-39(49)30(40(50)54-2)15-9-10-25-16-21-32-31(24-25)43(42(52)44-32)33(38(47)48)35-41(51)56-36(27-13-7-4-8-14-27)34(26-11-5-3-6-12-26)45(35)37(43)28-17-19-29(20-18-28)55-23-22-46/h3-8,11-14,16-21,24,30,33-37,46H,15,22-23H2,1-2H3,(H,44,52)(H,47,48)/t33-,34-,35-,36+,37+,43-/m0/s1
• InChIKey: WTFBIRMOBSZBGD-HTWKETGVSA-N
• XLogP: 4.12
• TPSA: 178.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.78
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid (CID 6710384) is (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid.

What is the SMILES notation for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The canonical SMILES for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is COC(=O)C(CC#Cc1ccc2c(c1)[C@]1(C(=O)N2)[C@H](C(=O)O)[C@H]2C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N2[C@@H]1c1ccc(OCCO)cc1)C(=O)OC.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

The InChIKey is WTFBIRMOBSZBGD-HTWKETGVSA-N. The full InChI is InChI=1S/C43H38N2O11/c1-53-39(49)30(40(50)54-2)15-9-10-25-16-21-32-31(24-25)43(42(52)44-32)33(38(47)48)35-41(51)56-36(27-13-7-4-8-14-27)34(26-11-5-3-6-12-26)45(35)37(43)28-17-19-29(20-18-28)55-23-22-46/h3-8,11-14,16-21,24,30,33-37,46H,15,22-23H2,1-2H3,(H,44,52)(H,47,48)/t33-,34-,35-,36+,37+,43-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid?

(3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid has a molecular weight of 758.78 g/mol, XLogP of 4.12, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-6'-[4-(2-hydroxyethoxy)phenyl]-5-(5-methoxy-4-methoxycarbonyl-5-oxopent-1-ynyl)-1',2-dioxo-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-8'-carboxylic acid is sourced from PubChem (CID 6710384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).