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

C43H38N2O7 — CID 6728992

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

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 6728992) has the molecular formula C43H38N2O7 and a molecular weight of 694.78 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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: 6728992
• Molecular Formula: C43H38N2O7
• Molecular Weight: 694.78 g/mol
• Exact Mass: 694.27
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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: O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)O)[C@H]12
• InChI: InChI=1S/C43H38N2O7/c46-24-25-51-34-19-11-10-18-31(34)39-43(32-26-28(22-23-33(32)44-42(43)50)21-20-27-12-4-1-5-13-27)35(40(47)48)37-41(49)52-38(30-16-8-3-9-17-30)36(45(37)39)29-14-6-2-7-15-29/h2-3,6-12,14-19,22-23,26,35-39,46H,1,4-5,13,24-25H2,(H,44,50)(H,47,48)/t35-,36-,37-,38+,39+,43-/m1/s1
• InChIKey: NDDAMJCDLUZBOO-HMFYUPBTSA-N
• XLogP: 6.27
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.78
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 6728992) is (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccccc3OCCO)[C@]3(C(=O)Nc4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)O)[C@H]12.

What is the InChIKey of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 NDDAMJCDLUZBOO-HMFYUPBTSA-N. The full InChI is InChI=1S/C43H38N2O7/c46-24-25-51-34-19-11-10-18-31(34)39-43(32-26-28(22-23-33(32)44-42(43)50)21-20-27-12-4-1-5-13-27)35(40(47)48)37-41(49)52-38(30-16-8-3-9-17-30)36(45(37)39)29-14-6-2-7-15-29/h2-3,6-12,14-19,22-23,26,35-39,46H,1,4-5,13,24-25H2,(H,44,50)(H,47,48)/t35-,36-,37-,38+,39+,43-/m1/s1.

What are the key properties of (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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?

(3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 694.78 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-5-[2-(cyclohexen-1-yl)ethynyl]-6'-[2-(2-hydroxyethoxy)phenyl]-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 6728992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).