(3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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

C49H39N3O10 — CID 6730980

About (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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

(3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6730980) has the molecular formula C49H39N3O10 and a molecular weight of 829.86 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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: (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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: 6730980
• Molecular Formula: C49H39N3O10
• Molecular Weight: 829.86 g/mol
• Exact Mass: 829.26
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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](c3ccc(O)cc3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)O)[C@H]12
• InChI: InChI=1S/C49H39N3O10/c53-37-25-21-35(22-26-37)44-49(40(45(54)55)42-46(56)62-43(34-14-8-3-9-15-34)41(51(42)44)33-12-6-2-7-13-33)38-28-31(17-16-30-10-4-1-5-11-30)20-27-39(38)50(47(49)57)48(58)61-29-32-18-23-36(24-19-32)52(59)60/h2-3,6-10,12-15,18-28,40-44,53H,1,4-5,11,29H2,(H,54,55)/t40-,41-,42-,43+,44+,49-/m1/s1
• InChIKey: VZCYSLAMPFDPLD-VBDDDCDZSA-N
• XLogP: 8.24
• TPSA: 176.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.86
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6730980) is (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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](c3ccc(O)cc3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccc(C#CC5=CCCCC5)cc43)[C@@H](C(=O)O)[C@H]12.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 VZCYSLAMPFDPLD-VBDDDCDZSA-N. The full InChI is InChI=1S/C49H39N3O10/c53-37-25-21-35(22-26-37)44-49(40(45(54)55)42-46(56)62-43(34-14-8-3-9-15-34)41(51(42)44)33-12-6-2-7-13-33)38-28-31(17-16-30-10-4-1-5-11-30)20-27-39(38)50(47(49)57)48(58)61-29-32-18-23-36(24-19-32)52(59)60/h2-3,6-10,12-15,18-28,40-44,53H,1,4-5,11,29H2,(H,54,55)/t40-,41-,42-,43+,44+,49-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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?

(3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 829.86 g/mol, XLogP of 8.24, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-(4-hydroxyphenyl)-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 6730980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).