1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate

C32H41NO10 — CID 122682158

About 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate

1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate (PubChem CID 122682158) has the molecular formula C32H41NO10 and a molecular weight of 599.68 g/mol. Its IUPAC name is 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate.

Molecular Properties

• Compound Name: 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate
• PubChem CID: 122682158
• Molecular Formula: C32H41NO10
• Molecular Weight: 599.68 g/mol
• Exact Mass: 599.27
• IUPAC Name: 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate
• SMILES: CC(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5)[C@@H](C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C32H41NO10/c1-16-9-10-20-15-22-32(38)12-11-21(26-31(32,13-14-33(22)8)23(20)24(16)42-26)41-28(36)18(3)39-29(37)25(40-19(4)34)17(2)27(35)43-30(5,6)7/h9-11,17-18,22,25-26,38H,12-15H2,1-8H3/t17-,18+,22-,25-,26+,31+,32-/m1/s1
• InChIKey: YCMBFPBIFPFAHE-ZVFVXOHUSA-N
• XLogP: 2.66
• TPSA: 137.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.68
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	1
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 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate?

The IUPAC name of 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate (CID 122682158) is 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate.

What is the SMILES notation for 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate?

The canonical SMILES for 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate is CC(=O)O[C@@H](C(=O)O[C@@H](C)C(=O)OC1=CC[C@@]2(O)[C@H]3Cc4ccc(C)c5c4[C@@]2(CCN3C)[C@H]1O5)[C@@H](C)C(=O)OC(C)(C)C.

What is the InChIKey of 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate?

The InChIKey is YCMBFPBIFPFAHE-ZVFVXOHUSA-N. The full InChI is InChI=1S/C32H41NO10/c1-16-9-10-20-15-22-32(38)12-11-21(26-31(32,13-14-33(22)8)23(20)24(16)42-26)41-28(36)18(3)39-29(37)25(40-19(4)34)17(2)27(35)43-30(5,6)7/h9-11,17-18,22,25-26,38H,12-15H2,1-8H3/t17-,18+,22-,25-,26+,31+,32-/m1/s1.

What are the key properties of 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate?

1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate has a molecular weight of 599.68 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[(2S)-1-[[(4R,4aS,7aR,12bS)-4a-hydroxy-3,9-dimethyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] 4-O-tert-butyl (2R,3R)-2-acetyloxy-3-methylbutanedioate is sourced from PubChem (CID 122682158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).