[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate

C27H26N2O7 — CID 20638249

IUPAC[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(=O)Cc4ccccc4[N+](=O)[O-])C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C27H26N2O7/c1-15(30)34-21-9-7-17-13-20-18-8-10-22(26-27(18,11-12-28(20)2)24(17)25(21)36-26)35-23(31)14-16-5-3-4-6-19(16)29(32)33/h3-10,18,20,22,26H,11-14H2,1-2H3/t18-,20+,22-,26-,27-/m0/s1
InChIKeyUOPNNKURJKFBDK-CXKJJBRUSA-N
MW490.51 g/mol
LogP3.12
Rot. Bonds5

About [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate (PubChem CID 20638249) has the molecular formula C27H26N2O7 and a molecular weight of 490.51 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate
PubChem CID20638249
Molecular FormulaC27H26N2O7
Molecular Weight490.51 g/mol
Exact Mass490.17
IUPAC Name[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(=O)Cc4ccccc4[N+](=O)[O-])C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C27H26N2O7/c1-15(30)34-21-9-7-17-13-20-18-8-10-22(26-27(18,11-12-28(20)2)24(17)25(21)36-26)35-23(31)14-16-5-3-4-6-19(16)29(32)33/h3-10,18,20,22,26H,11-14H2,1-2H3/t18-,20+,22-,26-,27-/m0/s1
InChIKeyUOPNNKURJKFBDK-CXKJJBRUSA-N
XLogP3.12
TPSA108.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate (CID 20638249) is [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(=O)Cc4ccccc4[N+](=O)[O-])C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate?
The InChIKey is UOPNNKURJKFBDK-CXKJJBRUSA-N. The full InChI is InChI=1S/C27H26N2O7/c1-15(30)34-21-9-7-17-13-20-18-8-10-22(26-27(18,11-12-28(20)2)24(17)25(21)36-26)35-23(31)14-16-5-3-4-6-19(16)29(32)33/h3-10,18,20,22,26H,11-14H2,1-2H3/t18-,20+,22-,26-,27-/m0/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate?
[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate has a molecular weight of 490.51 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(2-nitrophenyl)acetate is sourced from PubChem (CID 20638249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).