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

C19H20N2O7 — CID 11703761

IUPAC[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC(=O)CO[N+](=O)[O-])C=CC3[C@H]1C5
InChIInChI=1S/C19H20N2O7/c1-20-7-6-19-11-3-5-14(27-15(23)9-26-21(24)25)18(19)28-17-13(22)4-2-10(16(17)19)8-12(11)20/h2-5,11-12,14,18,22H,6-9H2,1H3/t11?,12-,14+,18+,19+/m1/s1
InChIKeyZRPGPZUEDBONOC-OKFOHUPSSA-N
MW388.38 g/mol
LogP0.96
Rot. Bonds4

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

[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate (PubChem CID 11703761) has the molecular formula C19H20N2O7 and a molecular weight of 388.38 g/mol. Its IUPAC name is [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate.

Molecular Properties

Compound Name[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate
PubChem CID11703761
Molecular FormulaC19H20N2O7
Molecular Weight388.38 g/mol
Exact Mass388.13
IUPAC Name[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC(=O)CO[N+](=O)[O-])C=CC3[C@H]1C5
InChIInChI=1S/C19H20N2O7/c1-20-7-6-19-11-3-5-14(27-15(23)9-26-21(24)25)18(19)28-17-13(22)4-2-10(16(17)19)8-12(11)20/h2-5,11-12,14,18,22H,6-9H2,1H3/t11?,12-,14+,18+,19+/m1/s1
InChIKeyZRPGPZUEDBONOC-OKFOHUPSSA-N
XLogP0.96
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.96
H-Bond Donors ≤ 51
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,4aR,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-fluorobenzoate
CID 154175761
[(4R,4aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 57065915
(3-methyl-9-propanoyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) propanoate
CID 622761
[(4R,4aR,7S,7aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-methoxyacetate
CID 15382175
[(4S,12bS)-9-hydroxy-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 126968991
[(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] acetate
CID 150358671
[(4R,7S,12bS)-9-acetyloxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 118245121
[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 24892850
[(4R,4aR,12bS)-9-(methoxymethoxy)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-methoxypropanoate
CID 57102172
(4R,4aR,7R,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 5324287
(7S)-3,7-dimethyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 147981626
(7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 11161935

Frequently Asked Questions

What is the IUPAC name of [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate?
The IUPAC name of [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate (CID 11703761) is [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate.
What is the SMILES notation for [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate?
The canonical SMILES for [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OC(=O)CO[N+](=O)[O-])C=CC3[C@H]1C5.
What is the InChIKey of [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate?
The InChIKey is ZRPGPZUEDBONOC-OKFOHUPSSA-N. The full InChI is InChI=1S/C19H20N2O7/c1-20-7-6-19-11-3-5-14(27-15(23)9-26-21(24)25)18(19)28-17-13(22)4-2-10(16(17)19)8-12(11)20/h2-5,11-12,14,18,22H,6-9H2,1H3/t11?,12-,14+,18+,19+/m1/s1.
What are the key properties of [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate?
[(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate has a molecular weight of 388.38 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S,7aR,12bS)-9-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-nitrooxyacetate is sourced from PubChem (CID 11703761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).