[(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate

C26H28N2O7 — CID 89140666

IUPAC[(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate
SMILESCOc1ccc(C)c2c1O[C@H]1[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C=C[C@H]3[C@@H](C)N(C)CC[C@@]231
InChIInChI=1S/C26H28N2O7/c1-15-5-11-20(32-4)23-22(15)26-13-14-27(3)16(2)19(26)10-12-21(24(26)35-23)34-25(29)33-18-8-6-17(7-9-18)28(30)31/h5-12,16,19,21,24H,13-14H2,1-4H3/t16-,19+,21+,24+,26+/m1/s1
InChIKeyPBWWJUUZUZZKQX-LDCRIIEQSA-N
MW480.52 g/mol
LogP4.40
Rot. Bonds4

About [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate

[(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate (PubChem CID 89140666) has the molecular formula C26H28N2O7 and a molecular weight of 480.52 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate
PubChem CID89140666
Molecular FormulaC26H28N2O7
Molecular Weight480.52 g/mol
Exact Mass480.19
IUPAC Name[(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate
SMILESCOc1ccc(C)c2c1O[C@H]1[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C=C[C@H]3[C@@H](C)N(C)CC[C@@]231
InChIInChI=1S/C26H28N2O7/c1-15-5-11-20(32-4)23-22(15)26-13-14-27(3)16(2)19(26)10-12-21(24(26)35-23)34-25(29)33-18-8-6-17(7-9-18)28(30)31/h5-12,16,19,21,24H,13-14H2,1-4H3/t16-,19+,21+,24+,26+/m1/s1
InChIKeyPBWWJUUZUZZKQX-LDCRIIEQSA-N
XLogP4.40
TPSA100.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.40
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': 'phenyl_carbonate', 'substructure': 'N/A'}

Analyze [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate with MolForge

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Related Compounds

21-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydrothebaine
CID 46227768
22-nitro-8alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydrothebaine
CID 46227769
22-nitro-7apha-phenyl-6alpha,14alpha-endo-Ethenotetrahydrothebaine
CID 46227748
17-Methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 164625554
Isoquinoline, 1,2,3,4-tetrahydro-2-methyl-6,7-methylenedioxy-1-(4-nitrophenethyl)-
CID 45480
21-nitro-7alpha-phenyl-6alpha,14alpha-endo-Ethenotetrahydrothebaine
CID 46227761
(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-11-nitro-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-ol
CID 72697952
17-Methoxy-16-(4-nitrophenoxy)-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
CID 178339685
2-(2-Acetyl-6,7-dimethoxy-1,2,3,4-tetrahydro-1-isoquinolinyl)-4-nitrophenyl acetate
CID 2828614
(2E)-3-(2H-1,3-Benzodioxol-5-YL)-1-{6,7-dimethoxy-1-[(4-nitrophenoxy)methyl]-1,2,3,4-tetrahydroisoquinolin-2-YL}prop-2-EN-1-one
CID 5773723
6,7-dimethoxy-1-[[4-methoxy-3-(4-nitrophenoxy)phenyl]methyl]-2-methyl-3,4-dihydro-1H-isoquinoline
CID 178293221
[(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

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate (CID 89140666) is [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate is COc1ccc(C)c2c1O[C@H]1[C@@H](OC(=O)Oc3ccc([N+](=O)[O-])cc3)C=C[C@H]3[C@@H](C)N(C)CC[C@@]231.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate?
The InChIKey is PBWWJUUZUZZKQX-LDCRIIEQSA-N. The full InChI is InChI=1S/C26H28N2O7/c1-15-5-11-20(32-4)23-22(15)26-13-14-27(3)16(2)19(26)10-12-21(24(26)35-23)34-25(29)33-18-8-6-17(7-9-18)28(30)31/h5-12,16,19,21,24H,13-14H2,1-4H3/t16-,19+,21+,24+,26+/m1/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate?
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate has a molecular weight of 480.52 g/mol, XLogP of 4.40, 4 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-methoxy-3,4,12-trimethyl-1,2,4,4a,7,7a-hexahydro-[1]benzofuro[3,2-e]isoquinolin-7-yl] (4-nitrophenyl) carbonate is sourced from PubChem (CID 89140666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).