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

C21H23NO5 — CID 71317207

IUPAC[(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILES[2H][C@@H]1N(C([2H])([2H])[2H])[C@@H]2Cc3ccc(OC(C)=O)c4c3[C@@]3([C@H]2C=C[C@H](OC(C)=O)[C@@H]3O4)C1([2H])[2H]
InChIInChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1/i3D3,8D2,9D/t9-,14-,15+,17-,20-,21-
InChIKeyGVGLGOZIDCSQPN-MLNNSVEOSA-N
MW375.45 g/mol
LogP1.99
Rot. Bonds3

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

[(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (PubChem CID 71317207) has the molecular formula C21H23NO5 and a molecular weight of 375.45 g/mol. Its IUPAC name is [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.

Molecular Properties

Compound Name[(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
PubChem CID71317207
Molecular FormulaC21H23NO5
Molecular Weight375.45 g/mol
Exact Mass375.20
IUPAC Name[(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
SMILES[2H][C@@H]1N(C([2H])([2H])[2H])[C@@H]2Cc3ccc(OC(C)=O)c4c3[C@@]3([C@H]2C=C[C@H](OC(C)=O)[C@@H]3O4)C1([2H])[2H]
InChIInChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1/i3D3,8D2,9D/t9-,14-,15+,17-,20-,21-
InChIKeyGVGLGOZIDCSQPN-MLNNSVEOSA-N
XLogP1.99
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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

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Related Compounds

[(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
[(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)-3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 46783592
(3-acetyl-9-acetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 71776165
[(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
methyl (4R,4aR,7S,7aR,12bS)-7,9-diacetyloxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carboxylate
CID 46782152
[(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;ethyl acetate;hexane
CID 69400587
bis([(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);2-oxo-2-prop-2-enoxyacetic acid
CID 67874456
[(4R,4aR,7S,7aR,12bS)-3-(2,2,2-trideuterioacetyl)-9-(2,2,2-trideuterioacetyl)oxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2,2,2-trideuterioacetate
CID 172642961
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The IUPAC name of [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate (CID 71317207) is [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate.
What is the SMILES notation for [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The canonical SMILES for [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is [2H][C@@H]1N(C([2H])([2H])[2H])[C@@H]2Cc3ccc(OC(C)=O)c4c3[C@@]3([C@H]2C=C[C@H](OC(C)=O)[C@@H]3O4)C1([2H])[2H].
What is the InChIKey of [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
The InChIKey is GVGLGOZIDCSQPN-MLNNSVEOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4-7,14-15,17,20H,8-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1/i3D3,8D2,9D/t9-,14-,15+,17-,20-,21-.
What are the key properties of [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate?
[(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate has a molecular weight of 375.45 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,4aR,7S,7aR,12bS)-9-acetyloxy-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate is sourced from PubChem (CID 71317207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).