tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

C34H45N3O10 — CID 122671343

About tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 122671343) has the molecular formula C34H45N3O10 and a molecular weight of 655.74 g/mol. Its IUPAC name is tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 122671343
• Molecular Formula: C34H45N3O10
• Molecular Weight: 655.74 g/mol
• Exact Mass: 655.31
• IUPAC Name: tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)C4CCCN4C(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C34H45N3O10/c1-19(44-25(38)12-15-35-29(39)21-8-7-16-37(21)31(41)47-32(2,3)4)30(40)45-23-11-13-34(42)24-18-20-9-10-22(43-6)27-26(20)33(34,28(23)46-27)14-17-36(24)5/h9-11,19,21,24,28,42H,7-8,12-18H2,1-6H3,(H,35,39)/t19-,21?,24+,28-,33-,34+/m0/s1
• InChIKey: OXDOIFWWGCYBET-GMYUMHBQSA-N
• XLogP: 2.35
• TPSA: 153.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.74
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate (CID 122671343) is tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCNC(=O)C4CCCN4C(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

What is the InChIKey of tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is OXDOIFWWGCYBET-GMYUMHBQSA-N. The full InChI is InChI=1S/C34H45N3O10/c1-19(44-25(38)12-15-35-29(39)21-8-7-16-37(21)31(41)47-32(2,3)4)30(40)45-23-11-13-34(42)24-18-20-9-10-22(43-6)27-26(20)33(34,28(23)46-27)14-17-36(24)5/h9-11,19,21,24,28,42H,7-8,12-18H2,1-6H3,(H,35,39)/t19-,21?,24+,28-,33-,34+/m0/s1.

What are the key properties of tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 655.74 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[3-[(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]oxy-3-oxopropyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 122671343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).