(3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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

C42H38N2O7 — CID 6729024

About (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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 6729024) has the molecular formula C42H38N2O7 and a molecular weight of 682.77 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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: 6729024
• Molecular Formula: C42H38N2O7
• Molecular Weight: 682.77 g/mol
• Exact Mass: 682.27
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(O)cc1
• InChI: InChI=1S/C42H38N2O7/c45-30-18-16-29(17-19-30)37-42(31-25-26(15-20-32(31)43-40(42)49)21-24-41(50)22-9-1-2-10-23-41)33(38(46)47)35-39(48)51-36(28-13-7-4-8-14-28)34(44(35)37)27-11-5-3-6-12-27/h3-8,11-20,25,33-37,45,50H,1-2,9-10,22-23H2,(H,43,49)(H,46,47)/t33-,34-,35-,36+,37+,42-/m0/s1
• InChIKey: FTYSQTCVRIDBPE-AHEYRSCFSA-N
• XLogP: 6.18
• TPSA: 136.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.77
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
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 (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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 6729024) is (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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]1[C@@H](C(=O)O)[C@]1(C(=O)Nc3ccc(C#CC4(O)CCCCCC4)cc31)[C@H]2c1ccc(O)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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 FTYSQTCVRIDBPE-AHEYRSCFSA-N. The full InChI is InChI=1S/C42H38N2O7/c45-30-18-16-29(17-19-30)37-42(31-25-26(15-20-32(31)43-40(42)49)21-24-41(50)22-9-1-2-10-23-41)33(38(46)47)35-39(48)51-36(28-13-7-4-8-14-28)34(44(35)37)27-11-5-3-6-12-27/h3-8,11-20,25,33-37,45,50H,1-2,9-10,22-23H2,(H,43,49)(H,46,47)/t33-,34-,35-,36+,37+,42-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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 682.77 g/mol, XLogP of 6.18, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,6'R,8'S,8'aS)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-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 6729024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).