(12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

C23H26N2O4 — CID 58049340

About (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

(12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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 58049340) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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: (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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: 58049340
• Molecular Formula: C23H26N2O4
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
• SMILES: [C-]#[N+]c1ccc2c3c1OC1C4(CCC5(O)C(C2)N(CC2CC2)CC[C@]315)OCCO4
• InChI: InChI=1S/C23H26N2O4/c1-24-16-5-4-15-12-17-22(26)6-7-23(27-10-11-28-23)20-21(22,18(15)19(16)29-20)8-9-25(17)13-14-2-3-14/h4-5,14,17,20,26H,2-3,6-13H2/t17?,20?,21-,22?/m0/s1
• InChIKey: PMBZMXFCDSGERS-NBPOWGKUSA-N
• XLogP: 2.54
• TPSA: 55.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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 (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (CID 58049340) is (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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 (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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 (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is [C-]#[N+]c1ccc2c3c1OC1C4(CCC5(O)C(C2)N(CC2CC2)CC[C@]315)OCCO4.

What is the InChIKey of (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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 PMBZMXFCDSGERS-NBPOWGKUSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-24-16-5-4-15-12-17-22(26)6-7-23(27-10-11-28-23)20-21(22,18(15)19(16)29-20)8-9-25(17)13-14-2-3-14/h4-5,14,17,20,26H,2-3,6-13H2/t17?,20?,21-,22?/m0/s1.

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

(12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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 394.47 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[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 58049340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).