[(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate

C35H32N2O7 — CID 176636725

About [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate

[(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate (PubChem CID 176636725) has the molecular formula C35H32N2O7 and a molecular weight of 592.65 g/mol. Its IUPAC name is [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate.

Molecular Properties

• Compound Name: [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate
• PubChem CID: 176636725
• Molecular Formula: C35H32N2O7
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.22
• IUPAC Name: [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate
• SMILES: CN1c2ccc(OC(=O)C3CC4C=CC3C4)cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])cc(OC(=O)C3CC4C=CC3=C4)c1O2
• InChI: InChI=1S/C35H32N2O7/c1-34(2)28-18-25(42-32(38)26-14-19-4-6-21(26)12-19)8-9-29(28)36(3)35(34)11-10-23-16-24(37(40)41)17-30(31(23)44-35)43-33(39)27-15-20-5-7-22(27)13-20/h4-11,13,16-21,26-27H,12,14-15H2,1-3H3/t19?,20?,21?,26?,27?,35-/m1/s1
• InChIKey: XBTCACHGMRVHBK-GVUTWWMRSA-N
• XLogP: 6.28
• TPSA: 108.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate?

The IUPAC name of [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate (CID 176636725) is [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate.

What is the SMILES notation for [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate?

The canonical SMILES for [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate is CN1c2ccc(OC(=O)C3CC4C=CC3C4)cc2C(C)(C)[C@]12C=Cc1cc([N+](=O)[O-])cc(OC(=O)C3CC4C=CC3=C4)c1O2.

What is the InChIKey of [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate?

The InChIKey is XBTCACHGMRVHBK-GVUTWWMRSA-N. The full InChI is InChI=1S/C35H32N2O7/c1-34(2)28-18-25(42-32(38)26-14-19-4-6-21(26)12-19)8-9-29(28)36(3)35(34)11-10-23-16-24(37(40)41)17-30(31(23)44-35)43-33(39)27-15-20-5-7-22(27)13-20/h4-11,13,16-21,26-27H,12,14-15H2,1-3H3/t19?,20?,21?,26?,27?,35-/m1/s1.

What are the key properties of [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate?

[(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate has a molecular weight of 592.65 g/mol, XLogP of 6.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-5'-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl] bicyclo[2.2.1]hepta-1(7),5-diene-2-carboxylate is sourced from PubChem (CID 176636725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).