bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate

C46H52N2O14 — CID 122670647

About bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate

bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate (PubChem CID 122670647) has the molecular formula C46H52N2O14 and a molecular weight of 856.92 g/mol. Its IUPAC name is bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate.

Molecular Properties

• Compound Name: bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
• PubChem CID: 122670647
• Molecular Formula: C46H52N2O14
• Molecular Weight: 856.92 g/mol
• Exact Mass: 856.34
• IUPAC Name: bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCC(=O)O[C@@H](C)C(=O)OC4=CC[C@@]5(O)[C@H]6Cc7ccc(OC)c8c7[C@@]5(CCN6C)[C@H]4O8)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C46H52N2O14/c1-23(41(51)59-29-13-15-45(53)31-21-25-7-9-27(55-5)37-35(25)43(45,39(29)61-37)17-19-47(31)3)57-33(49)11-12-34(50)58-24(2)42(52)60-30-14-16-46(54)32-22-26-8-10-28(56-6)38-36(26)44(46,40(30)62-38)18-20-48(32)4/h7-10,13-14,23-24,31-32,39-40,53-54H,11-12,15-22H2,1-6H3/t23-,24-,31+,32+,39-,40-,43-,44-,45+,46+/m0/s1
• InChIKey: LDODVGLQHIFURD-AVXQZUIASA-N
• XLogP: 2.69
• TPSA: 189.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 11
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.92
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate?

The IUPAC name of bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate (CID 122670647) is bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate.

What is the SMILES notation for bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate?

The canonical SMILES for bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCC(=O)O[C@@H](C)C(=O)OC4=CC[C@@]5(O)[C@H]6Cc7ccc(OC)c8c7[C@@]5(CCN6C)[C@H]4O8)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate?

The InChIKey is LDODVGLQHIFURD-AVXQZUIASA-N. The full InChI is InChI=1S/C46H52N2O14/c1-23(41(51)59-29-13-15-45(53)31-21-25-7-9-27(55-5)37-35(25)43(45,39(29)61-37)17-19-47(31)3)57-33(49)11-12-34(50)58-24(2)42(52)60-30-14-16-46(54)32-22-26-8-10-28(56-6)38-36(26)44(46,40(30)62-38)18-20-48(32)4/h7-10,13-14,23-24,31-32,39-40,53-54H,11-12,15-22H2,1-6H3/t23-,24-,31+,32+,39-,40-,43-,44-,45+,46+/m0/s1.

What are the key properties of bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate?

bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate has a molecular weight of 856.92 g/mol, XLogP of 2.69, 11 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] butanedioate is sourced from PubChem (CID 122670647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).