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 butanedioate

C29H37NO8 — CID 122682032

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 butanedioate

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 butanedioate (PubChem CID 122682032) has the molecular formula C29H37NO8 and a molecular weight of 527.61 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 butanedioate.

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 butanedioate
• PubChem CID: 122682032
• Molecular Formula: C29H37NO8
• Molecular Weight: 527.61 g/mol
• Exact Mass: 527.25
• 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 butanedioate
• SMILES: Cc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
• InChI: InChI=1S/C29H37NO8/c1-16-7-8-18-15-20-29(34)12-11-19(25-28(29,13-14-30(20)6)23(18)24(16)37-25)36-26(33)17(2)35-21(31)9-10-22(32)38-27(3,4)5/h7-8,11,17,20,25,34H,9-10,12-15H2,1-6H3/t17-,20+,25-,28-,29+/m0/s1
• InChIKey: YUUCSWHFCOYAQO-CIEXLQAGSA-N
• XLogP: 2.87
• TPSA: 111.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.61
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 butanedioate?

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 butanedioate (CID 122682032) 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 butanedioate.

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 butanedioate?

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 butanedioate is Cc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](C)OC(=O)CCC(=O)OC(C)(C)C)=CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314.

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 butanedioate?

The InChIKey is YUUCSWHFCOYAQO-CIEXLQAGSA-N. The full InChI is InChI=1S/C29H37NO8/c1-16-7-8-18-15-20-29(34)12-11-19(25-28(29,13-14-30(20)6)23(18)24(16)37-25)36-26(33)17(2)35-21(31)9-10-22(32)38-27(3,4)5/h7-8,11,17,20,25,34H,9-10,12-15H2,1-6H3/t17-,20+,25-,28-,29+/m0/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 butanedioate?

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 butanedioate has a molecular weight of 527.61 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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 butanedioate is sourced from PubChem (CID 122682032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).