(3R,3'R,4'S,6'R,8'S,8'aS)-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

C33H26N2O6 — CID 6728969

About (3R,3'R,4'S,6'R,8'S,8'aS)-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)-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 6728969) has the molecular formula C33H26N2O6 and a molecular weight of 546.58 g/mol. Its IUPAC name is (3R,3'R,4'S,6'R,8'S,8'aS)-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)-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: 6728969
• Molecular Formula: C33H26N2O6
• Molecular Weight: 546.58 g/mol
• Exact Mass: 546.18
• IUPAC Name: (3R,3'R,4'S,6'R,8'S,8'aS)-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)Nc3ccccc31)[C@H]2c1ccc(O)cc1
• InChI: InChI=1S/C33H26N2O6/c36-22-17-15-21(16-18-22)29-33(23-13-7-8-14-24(23)34-32(33)40)25(30(37)38)27-31(39)41-28(20-11-5-2-6-12-20)26(35(27)29)19-9-3-1-4-10-19/h1-18,25-29,36H,(H,34,40)(H,37,38)/t25-,26-,27-,28+,29+,33-/m0/s1
• InChIKey: GXIUTDHGPQKIGQ-OYMLHXOGSA-N
• XLogP: 4.75
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.58
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,3'R,4'S,6'R,8'S,8'aS)-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)-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 6728969) is (3R,3'R,4'S,6'R,8'S,8'aS)-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)-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)-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)Nc3ccccc31)[C@H]2c1ccc(O)cc1.

What is the InChIKey of (3R,3'R,4'S,6'R,8'S,8'aS)-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 GXIUTDHGPQKIGQ-OYMLHXOGSA-N. The full InChI is InChI=1S/C33H26N2O6/c36-22-17-15-21(16-18-22)29-33(23-13-7-8-14-24(23)34-32(33)40)25(30(37)38)27-31(39)41-28(20-11-5-2-6-12-20)26(35(27)29)19-9-3-1-4-10-19/h1-18,25-29,36H,(H,34,40)(H,37,38)/t25-,26-,27-,28+,29+,33-/m0/s1.

What are the key properties of (3R,3'R,4'S,6'R,8'S,8'aS)-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)-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 546.58 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 6 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-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 6728969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).