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

C17H19NO3 — CID 71750836

IUPAC(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES[2H][C@@H]1N(C([2H])([2H])[2H])[C@@H]2Cc3ccc(O)c4c3[C@@]3([C@H]2C=C[C@H](O)[C@@H]3O4)C1([2H])[2H]
InChIInChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1/i1D3,6D2,7D/t7-,10-,11+,13-,16-,17-
InChIKeyBQJCRHHNABKAKU-UCGYSLHZSA-N
MW291.38 g/mol
LogP1.20
Rot. Bonds1

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

(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (PubChem CID 71750836) has the molecular formula C17H19NO3 and a molecular weight of 291.38 g/mol. Its IUPAC name is (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.

Molecular Properties

Compound Name(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
PubChem CID71750836
Molecular FormulaC17H19NO3
Molecular Weight291.38 g/mol
Exact Mass291.17
IUPAC Name(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
SMILES[2H][C@@H]1N(C([2H])([2H])[2H])[C@@H]2Cc3ccc(O)c4c3[C@@]3([C@H]2C=C[C@H](O)[C@@H]3O4)C1([2H])[2H]
InChIInChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1/i1D3,6D2,7D/t7-,10-,11+,13-,16-,17-
InChIKeyBQJCRHHNABKAKU-UCGYSLHZSA-N
XLogP1.20
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.38
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

(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
(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
(4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123662476
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;trihydrate;hydrochloride
CID 5492889
[(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
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;prop-2-enoic acid
CID 157387761
(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-3-carbaldehyde
CID 22810742
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol;2-hydroxypropanoic acid
CID 25032502
(1S,4R,12R,13S)-11-oxapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9,14-tetraene-9,13-diol
CID 142881385
3-(cyclopropen-1-ylmethyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 123743961
(4R,4aR,7S,7aR,12bS)-3-(3-methylbut-2-enyl)-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 15102404
(4R,4aR,7S,7aR,12bS)-3-[(2S)-butan-2-yl]-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol
CID 90679041

Frequently Asked Questions

What is the IUPAC name of (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The IUPAC name of (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol (CID 71750836) is (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol.
What is the SMILES notation for (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The canonical SMILES for (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is [2H][C@@H]1N(C([2H])([2H])[2H])[C@@H]2Cc3ccc(O)c4c3[C@@]3([C@H]2C=C[C@H](O)[C@@H]3O4)C1([2H])[2H].
What is the InChIKey of (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
The InChIKey is BQJCRHHNABKAKU-UCGYSLHZSA-N. The full InChI is InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1/i1D3,6D2,7D/t7-,10-,11+,13-,16-,17-.
What are the key properties of (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol?
(2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol has a molecular weight of 291.38 g/mol, XLogP of 1.20, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4aR,7S,7aR,12bS)-1,1,2-trideuterio-3-(trideuteriomethyl)-2,4,4a,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9-diol is sourced from PubChem (CID 71750836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).