(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

C25H26N2O9S — CID 135314490

About (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (PubChem CID 135314490) has the molecular formula C25H26N2O9S and a molecular weight of 530.56 g/mol. Its IUPAC name is (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.

Molecular Properties

• Compound Name: (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
• PubChem CID: 135314490
• Molecular Formula: C25H26N2O9S
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.14
• IUPAC Name: (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
• SMILES: COc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@]315)OCCO4
• InChI: InChI=1S/C25H26N2O9S/c1-33-17-7-6-15-14-19-24(28)8-9-25(34-12-13-35-25)22-23(24,20(15)21(17)36-22)10-11-26(19)37(31,32)18-5-3-2-4-16(18)27(29)30/h2-7,19,22,28H,8-14H2,1H3/t19-,22-,23+,24-/m1/s1
• InChIKey: CAJZNNKEDNNELH-OUJCMCIWSA-N
• XLogP: 1.89
• TPSA: 137.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

The IUPAC name of (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (CID 135314490) is (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.

What is the SMILES notation for (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

The canonical SMILES for (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is COc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC[C@]315)OCCO4.

What is the InChIKey of (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

The InChIKey is CAJZNNKEDNNELH-OUJCMCIWSA-N. The full InChI is InChI=1S/C25H26N2O9S/c1-33-17-7-6-15-14-19-24(28)8-9-25(34-12-13-35-25)22-23(24,20(15)21(17)36-22)10-11-26(19)37(31,32)18-5-3-2-4-16(18)27(29)30/h2-7,19,22,28H,8-14H2,1H3/t19-,22-,23+,24-/m1/s1.

What are the key properties of (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?

(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol has a molecular weight of 530.56 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is sourced from PubChem (CID 135314490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).