[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate

C35H51NO10 — CID 175694630

About [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate

[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate (PubChem CID 175694630) has the molecular formula C35H51NO10 and a molecular weight of 645.79 g/mol. Its IUPAC name is [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate.

Molecular Properties

• Compound Name: [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate
• PubChem CID: 175694630
• Molecular Formula: C35H51NO10
• Molecular Weight: 645.79 g/mol
• Exact Mass: 645.35
• IUPAC Name: [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate
• SMILES: CCCCCCCCCCCCOC(=O)O.COC(=O)OOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C22H25NO7.C13H26O3/c1-27-20(25)30-29-15-5-4-13-10-16-22(26)7-6-14(24)19-21(22,17(13)18(15)28-19)8-9-23(16)11-12-2-3-12;1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h4-5,12,16,19,26H,2-3,6-11H2,1H3;2-12H2,1H3,(H,14,15)/t16?,19-,21-,22+;/m0./s1
• InChIKey: BGFGHFYEMPFQBP-QJCXMIRZSA-N
• XLogP: 6.50
• TPSA: 141.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.79
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate?

The IUPAC name of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate (CID 175694630) is [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate.

What is the SMILES notation for [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate?

The canonical SMILES for [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate is CCCCCCCCCCCCOC(=O)O.COC(=O)OOc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)C(C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate?

The InChIKey is BGFGHFYEMPFQBP-QJCXMIRZSA-N. The full InChI is InChI=1S/C22H25NO7.C13H26O3/c1-27-20(25)30-29-15-5-4-13-10-16-22(26)7-6-14(24)19-21(22,17(13)18(15)28-19)8-9-23(16)11-12-2-3-12;1-2-3-4-5-6-7-8-9-10-11-12-16-13(14)15/h4-5,12,16,19,26H,2-3,6-11H2,1H3;2-12H2,1H3,(H,14,15)/t16?,19-,21-,22+;/m0./s1.

What are the key properties of [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate?

[(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate has a molecular weight of 645.79 g/mol, XLogP of 6.50, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy methyl carbonate;dodecyl hydrogen carbonate is sourced from PubChem (CID 175694630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).