ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate

C30H44N2O7 — CID 69122233

About ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate

ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate (PubChem CID 69122233) has the molecular formula C30H44N2O7 and a molecular weight of 544.69 g/mol. Its IUPAC name is ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate
• PubChem CID: 69122233
• Molecular Formula: C30H44N2O7
• Molecular Weight: 544.69 g/mol
• Exact Mass: 544.31
• IUPAC Name: ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate
• SMILES: CO[C@@]12CCC(N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
• InChI: InChI=1S/C30H44N2O7/c1-27(2,3)38-22(34)16-19(26(35)39-28(4,5)6)31-18-11-12-30(36-8)21-15-17-9-10-20(33)24-23(17)29(30,25(18)37-24)13-14-32(21)7/h9-10,18-19,21,25,31,33H,11-16H2,1-8H3/t18?,19-,21+,25?,29-,30+/m0/s1
• InChIKey: VJQXWNGDKQKWBR-PACWFWBSSA-N
• XLogP: 3.23
• TPSA: 106.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.69
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

The IUPAC name of ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate (CID 69122233) is ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate.

What is the SMILES notation for ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

The canonical SMILES for ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate is CO[C@@]12CCC(N[C@@H](CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5.

What is the InChIKey of ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

The InChIKey is VJQXWNGDKQKWBR-PACWFWBSSA-N. The full InChI is InChI=1S/C30H44N2O7/c1-27(2,3)38-22(34)16-19(26(35)39-28(4,5)6)31-18-11-12-30(36-8)21-15-17-9-10-20(33)24-23(17)29(30,25(18)37-24)13-14-32(21)7/h9-10,18-19,21,25,31,33H,11-16H2,1-8H3/t18?,19-,21+,25?,29-,30+/m0/s1.

What are the key properties of ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate?

ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate has a molecular weight of 544.69 g/mol, XLogP of 3.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (2S)-2-[[(4R,4aS,12bS)-9-hydroxy-4a-methoxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]butanedioate is sourced from PubChem (CID 69122233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).