ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate

C34H45NO11 — CID 122681732

About ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate

ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate (PubChem CID 122681732) has the molecular formula C34H45NO11 and a molecular weight of 643.73 g/mol. Its IUPAC name is ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate
• PubChem CID: 122681732
• Molecular Formula: C34H45NO11
• Molecular Weight: 643.73 g/mol
• Exact Mass: 643.30
• IUPAC Name: ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate
• SMILES: CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CCC(=O)O[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=CC[C@@]3(O)[C@H]1C5
• InChI: InChI=1S/C34H45NO11/c1-31(2,3)45-26(39)17-22(30(40)46-32(4,5)6)43-25(38)11-10-24(37)42-21-12-13-34(41)23-16-19-8-9-20(18-36)28-27(19)33(34,29(21)44-28)14-15-35(23)7/h8-9,12,22-23,29,36,41H,10-11,13-18H2,1-7H3/t22-,23-,29+,33+,34-/m1/s1
• InChIKey: MUBWPICLTGXKTP-IPKSRDOISA-N
• XLogP: 2.77
• TPSA: 158.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.73
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate?

The IUPAC name of ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate (CID 122681732) is ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate.

What is the SMILES notation for ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate?

The canonical SMILES for ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate is CN1CC[C@]23c4c5ccc(CO)c4O[C@H]2C(OC(=O)CCC(=O)O[C@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)=CC[C@@]3(O)[C@H]1C5.

What is the InChIKey of ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate?

The InChIKey is MUBWPICLTGXKTP-IPKSRDOISA-N. The full InChI is InChI=1S/C34H45NO11/c1-31(2,3)45-26(39)17-22(30(40)46-32(4,5)6)43-25(38)11-10-24(37)42-21-12-13-34(41)23-16-19-8-9-20(18-36)28-27(19)33(34,29(21)44-28)14-15-35(23)7/h8-9,12,22-23,29,36,41H,10-11,13-18H2,1-7H3/t22-,23-,29+,33+,34-/m1/s1.

What are the key properties of ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate?

ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate has a molecular weight of 643.73 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2R)-2-[4-[[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxybutanedioate is sourced from PubChem (CID 122681732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).