[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate

C37H41NO12 — CID 140789485

About [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate

[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate (PubChem CID 140789485) has the molecular formula C37H41NO12 and a molecular weight of 691.73 g/mol. Its IUPAC name is [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate.

Molecular Properties

• Compound Name: [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate
• PubChem CID: 140789485
• Molecular Formula: C37H41NO12
• Molecular Weight: 691.73 g/mol
• Exact Mass: 691.26
• IUPAC Name: [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate
• SMILES: CN1CC[C@]23c4c5ccc(OC(=O)OC(C)(C)C)c4O[C@H]2C(OC(=O)[C@@H](OC(=O)C[C@@H]2OC(C)(C)OC2=O)c2ccccc2)=CC[C@@]3(O)[C@@H]1C5
• InChI: InChI=1S/C37H41NO12/c1-34(2,3)50-33(42)45-22-13-12-21-18-25-37(43)15-14-23(30-36(37,16-17-38(25)6)27(21)29(22)47-30)44-32(41)28(20-10-8-7-9-11-20)46-26(39)19-24-31(40)49-35(4,5)48-24/h7-14,24-25,28,30,43H,15-19H2,1-6H3/t24-,25-,28-,30-,36-,37+/m0/s1
• InChIKey: UJBCTJCRBQONRT-LTEPHJLJSA-N
• XLogP: 4.17
• TPSA: 156.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.73
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate?

The IUPAC name of [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate (CID 140789485) is [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate.

What is the SMILES notation for [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate?

The canonical SMILES for [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate is CN1CC[C@]23c4c5ccc(OC(=O)OC(C)(C)C)c4O[C@H]2C(OC(=O)[C@@H](OC(=O)C[C@@H]2OC(C)(C)OC2=O)c2ccccc2)=CC[C@@]3(O)[C@@H]1C5.

What is the InChIKey of [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate?

The InChIKey is UJBCTJCRBQONRT-LTEPHJLJSA-N. The full InChI is InChI=1S/C37H41NO12/c1-34(2,3)50-33(42)45-22-13-12-21-18-25-37(43)15-14-23(30-36(37,16-17-38(25)6)27(21)29(22)47-30)44-32(41)28(20-10-8-7-9-11-20)46-26(39)19-24-31(40)49-35(4,5)48-24/h7-14,24-25,28,30,43H,15-19H2,1-6H3/t24-,25-,28-,30-,36-,37+/m0/s1.

What are the key properties of [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate?

[(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate has a molecular weight of 691.73 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,7aR,12bS)-4a-hydroxy-3-methyl-9-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[2-[(4S)-2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl]acetyl]oxy-2-phenylacetate is sourced from PubChem (CID 140789485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).