[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

C22H25NO8S — CID 10412061

About [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate

[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (PubChem CID 10412061) has the molecular formula C22H25NO8S and a molecular weight of 463.51 g/mol. Its IUPAC name is [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

Molecular Properties

• Compound Name: [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• PubChem CID: 10412061
• Molecular Formula: C22H25NO8S
• Molecular Weight: 463.51 g/mol
• Exact Mass: 463.13
• IUPAC Name: [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate
• SMILES: CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(OS(=O)(=O)O)ccc5c4[C@@]31CCN(CC1CC1)C2C5
• InChI: InChI=1S/C22H25NO8S/c1-12(24)30-22-7-6-15(25)20-21(22)8-9-23(11-13-2-3-13)17(22)10-14-4-5-16(31-32(26,27)28)19(29-20)18(14)21/h4-5,13,17,20H,2-3,6-11H2,1H3,(H,26,27,28)/t17?,20-,21-,22+/m0/s1
• InChIKey: SJCJSBWHRMCVJW-YFBRYZHBSA-N
• XLogP: 1.57
• TPSA: 119.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.51
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The IUPAC name of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate (CID 10412061) is [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate.

What is the SMILES notation for [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The canonical SMILES for [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is CC(=O)O[C@@]12CCC(=O)[C@@H]3Oc4c(OS(=O)(=O)O)ccc5c4[C@@]31CCN(CC1CC1)C2C5.

What is the InChIKey of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

The InChIKey is SJCJSBWHRMCVJW-YFBRYZHBSA-N. The full InChI is InChI=1S/C22H25NO8S/c1-12(24)30-22-7-6-15(25)20-21(22)8-9-23(11-13-2-3-13)17(22)10-14-4-5-16(31-32(26,27)28)19(29-20)18(14)21/h4-5,13,17,20H,2-3,6-11H2,1H3,(H,26,27,28)/t17?,20-,21-,22+/m0/s1.

What are the key properties of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate?

[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate has a molecular weight of 463.51 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-7-oxo-9-sulfooxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-yl] acetate is sourced from PubChem (CID 10412061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).