[(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate

C27H36N2O8 — CID 46890458

About [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate

[(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate (PubChem CID 46890458) has the molecular formula C27H36N2O8 and a molecular weight of 516.59 g/mol. Its IUPAC name is [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate.

Molecular Properties

• Compound Name: [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
• PubChem CID: 46890458
• Molecular Formula: C27H36N2O8
• Molecular Weight: 516.59 g/mol
• Exact Mass: 516.25
• IUPAC Name: [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate
• SMILES: O=C(NCCOCCOCCO)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
• InChI: InChI=1S/C27H36N2O8/c30-10-12-35-14-13-34-11-8-28-25(32)36-20-4-3-18-15-21-27(33)6-5-19(31)24-26(27,22(18)23(20)37-24)7-9-29(21)16-17-1-2-17/h3-4,17,21,24,30,33H,1-2,5-16H2,(H,28,32)/t21-,24+,26+,27-/m1/s1
• InChIKey: KPGXFXMFAOPQEN-JXHGYLODSA-N
• XLogP: 0.93
• TPSA: 126.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.59
LogP ≤ 5	0.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

The IUPAC name of [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate (CID 46890458) is [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate.

What is the SMILES notation for [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

The canonical SMILES for [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate is O=C(NCCOCCOCCO)Oc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314.

What is the InChIKey of [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

The InChIKey is KPGXFXMFAOPQEN-JXHGYLODSA-N. The full InChI is InChI=1S/C27H36N2O8/c30-10-12-35-14-13-34-11-8-28-25(32)36-20-4-3-18-15-21-27(33)6-5-19(31)24-26(27,22(18)23(20)37-24)7-9-29(21)16-17-1-2-17/h3-4,17,21,24,30,33H,1-2,5-16H2,(H,28,32)/t21-,24+,26+,27-/m1/s1.

What are the key properties of [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate?

[(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate has a molecular weight of 516.59 g/mol, XLogP of 0.93, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,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] N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]carbamate is sourced from PubChem (CID 46890458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).