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

C22H27NO6 — CID 20638316

IUPAC[(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC[C@H](O)CO)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C22H27NO6/c1-12(25)28-17-5-3-13-9-16-15-4-6-18(27-11-14(26)10-24)21-22(15,7-8-23(16)2)19(13)20(17)29-21/h3-6,14-16,18,21,24,26H,7-11H2,1-2H3/t14-,15+,16-,18+,21+,22+/m1/s1
InChIKeyGAHLMQFFEUIHIA-OSWJDQBTSA-N
MW401.46 g/mol
LogP0.80
Rot. Bonds5

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

[(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (PubChem CID 20638316) has the molecular formula C22H27NO6 and a molecular weight of 401.46 g/mol. Its IUPAC name is [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.

Molecular Properties

Compound Name[(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
PubChem CID20638316
Molecular FormulaC22H27NO6
Molecular Weight401.46 g/mol
Exact Mass401.18
IUPAC Name[(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
SMILESCC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC[C@H](O)CO)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIInChI=1S/C22H27NO6/c1-12(25)28-17-5-3-13-9-16-15-4-6-18(27-11-14(26)10-24)21-22(15,7-8-23(16)2)19(13)20(17)29-21/h3-6,14-16,18,21,24,26H,7-11H2,1-2H3/t14-,15+,16-,18+,21+,22+/m1/s1
InChIKeyGAHLMQFFEUIHIA-OSWJDQBTSA-N
XLogP0.80
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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
[(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
[(4R,7S,12bS)-7-hydroxy-3-(113C)methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate
CID 118245125
[(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
5-O-[(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] 1-O-methyl pentanedioate
CID 20638298
(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,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
(9-ethoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl) acetate
CID 91743656
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)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-(4-chlorophenyl)acetate
CID 15384848
ethyl 2-[[(4R,4aR,7S,12bS)-9-acetyloxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxycarbonylamino]acetate
CID 20638310

Frequently Asked Questions

What is the IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The IUPAC name of [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate (CID 20638316) is [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate.
What is the SMILES notation for [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The canonical SMILES for [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC[C@H](O)CO)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341.
What is the InChIKey of [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
The InChIKey is GAHLMQFFEUIHIA-OSWJDQBTSA-N. The full InChI is InChI=1S/C22H27NO6/c1-12(25)28-17-5-3-13-9-16-15-4-6-18(27-11-14(26)10-24)21-22(15,7-8-23(16)2)19(13)20(17)29-21/h3-6,14-16,18,21,24,26H,7-11H2,1-2H3/t14-,15+,16-,18+,21+,22+/m1/s1.
What are the key properties of [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate?
[(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate has a molecular weight of 401.46 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aR,7S,7aR,12bS)-7-[(2R)-2,3-dihydroxypropoxy]-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate is sourced from PubChem (CID 20638316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).