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

C47H39N3O12 — CID 6731438

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

(3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6731438) has the molecular formula C47H39N3O12 and a molecular weight of 837.84 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 6731438
• Molecular Formula: C47H39N3O12
• Molecular Weight: 837.84 g/mol
• Exact Mass: 837.25
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-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)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CCCO)cc31)[C@H]2c1cccc(OCCO)c1
• InChI: InChI=1S/C47H39N3O12/c51-23-8-7-10-29-19-22-37-36(26-29)47(45(56)48(37)46(57)61-28-30-17-20-34(21-18-30)50(58)59)38(43(53)54)40-44(55)62-41(32-13-5-2-6-14-32)39(31-11-3-1-4-12-31)49(40)42(47)33-15-9-16-35(27-33)60-25-24-52/h1-6,9,11-22,26-27,38-42,51-52H,8,23-25,28H2,(H,53,54)/t38-,39-,40-,41+,42+,47-/m0/s1
• InChIKey: BGBGUCUGZNWZJT-AEWJWUJOSA-N
• XLogP: 5.79
• TPSA: 206.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	837.84
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6731438) is (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

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

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-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)N(C(=O)OCc3ccc([N+](=O)[O-])cc3)c3ccc(C#CCCO)cc31)[C@H]2c1cccc(OCCO)c1.

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

The InChIKey is BGBGUCUGZNWZJT-AEWJWUJOSA-N. The full InChI is InChI=1S/C47H39N3O12/c51-23-8-7-10-29-19-22-37-36(26-29)47(45(56)48(37)46(57)61-28-30-17-20-34(21-18-30)50(58)59)38(43(53)54)40-44(55)62-41(32-13-5-2-6-14-32)39(31-11-3-1-4-12-31)49(40)42(47)33-15-9-16-35(27-33)60-25-24-52/h1-6,9,11-22,26-27,38-42,51-52H,8,23-25,28H2,(H,53,54)/t38-,39-,40-,41+,42+,47-/m0/s1.

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

(3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 837.84 g/mol, XLogP of 5.79, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-5'-(4-hydroxybut-1-ynyl)-6-[3-(2-hydroxyethoxy)phenyl]-1'-[(4-nitrophenyl)methoxycarbonyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6731438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).