methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

C38H49NO14 — CID 23245790

About methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate

methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (PubChem CID 23245790) has the molecular formula C38H49NO14 and a molecular weight of 743.80 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
• PubChem CID: 23245790
• Molecular Formula: C38H49NO14
• Molecular Weight: 743.80 g/mol
• Exact Mass: 743.32
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate
• SMILES: COC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)OC)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]4OC(=O)C(C)C)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
• InChI: InChI=1S/C38H49NO14/c1-17(2)32(40)50-27-28(51-33(41)18(3)4)30(52-34(42)19(5)6)36(53-29(27)35(43)45-8)47-24-13-11-21-22-16-20-10-12-23(48-37(44)46-9)26-25(20)38(21,31(24)49-26)14-15-39(22)7/h10-13,17-19,21-22,24,27-31,36H,14-16H2,1-9H3/t21-,22+,24-,27-,28-,29-,30+,31-,36+,38-/m0/s1
• InChIKey: YMTHVBVNYWJIHL-PDSFLHHJSA-N
• XLogP: 3.26
• TPSA: 171.66 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	743.80
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The IUPAC name of methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate (CID 23245790) is methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is COC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](O[C@@H]4O[C@H](C(=O)OC)[C@@H](OC(=O)C(C)C)[C@H](OC(=O)C(C)C)[C@H]4OC(=O)C(C)C)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.

What is the InChIKey of methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

The InChIKey is YMTHVBVNYWJIHL-PDSFLHHJSA-N. The full InChI is InChI=1S/C38H49NO14/c1-17(2)32(40)50-27-28(51-33(41)18(3)4)30(52-34(42)19(5)6)36(53-29(27)35(43)45-8)47-24-13-11-21-22-16-20-10-12-23(48-37(44)46-9)26-25(20)38(21,31(24)49-26)14-15-39(22)7/h10-13,17-19,21-22,24,27-31,36H,14-16H2,1-9H3/t21-,22+,24-,27-,28-,29-,30+,31-,36+,38-/m0/s1.

What are the key properties of methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate?

methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate has a molecular weight of 743.80 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3S,4S,5R,6R)-6-[[(4R,4aR,7S,7aR,12bS)-9-methoxycarbonyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3,4,5-tris(2-methylpropanoyloxy)oxane-2-carboxylate is sourced from PubChem (CID 23245790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).