(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C20H24NO5+ — CID 123925993

About (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 123925993) has the molecular formula C20H24NO5+ and a molecular weight of 358.41 g/mol. Its IUPAC name is (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

• Compound Name: (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
• PubChem CID: 123925993
• Molecular Formula: C20H24NO5+
• Molecular Weight: 358.41 g/mol
• Exact Mass: 358.16
• IUPAC Name: (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
• SMILES: O=C1CCC2(O)C3Cc4ccc(O)c5c4[C@]2(CC[N@+]3(O)CC2CC2)C1O5
• InChI: InChI=1S/C20H23NO5/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)26-18)7-8-21(15,25)10-11-1-2-11/h3-4,11,15,18,24-25H,1-2,5-10H2/p+1/t15?,18?,19-,20?,21+/m1/s1
• InChIKey: PSKWGGZEKUCNMS-LXSFUACMSA-O
• XLogP: 1.43
• TPSA: 86.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.41
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?

The IUPAC name of (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 123925993) is (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

What is the SMILES notation for (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?

The canonical SMILES for (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is O=C1CCC2(O)C3Cc4ccc(O)c5c4[C@]2(CC[N@+]3(O)CC2CC2)C1O5.

What is the InChIKey of (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?

The InChIKey is PSKWGGZEKUCNMS-LXSFUACMSA-O. The full InChI is InChI=1S/C20H23NO5/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)26-18)7-8-21(15,25)10-11-1-2-11/h3-4,11,15,18,24-25H,1-2,5-10H2/p+1/t15?,18?,19-,20?,21+/m1/s1.

What are the key properties of (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?

(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 358.41 g/mol, XLogP of 1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 123925993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).