2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid

C21H26NO5+ — CID 54256650

IUPAC2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid
SMILESCC[N+]1(C)CC[C@]23c4c5c(CC(=O)O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C21H25NO5/c1-3-22(2)7-6-21-13-4-5-15(23)20(21)27-19-16(24)8-11(9-17(25)26)12(18(19)21)10-14(13)22/h4-5,8,13-15,20,23H,3,6-7,9-10H2,1-2H3,(H-,24,25,26)/p+1/t13-,14+,15-,20-,21-,22?/m0/s1
InChIKeyCDLCMCFLDNSFKI-QOPYIDFHSA-O
MW372.44 g/mol
LogP1.36
Rot. Bonds3

About 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid

2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid (PubChem CID 54256650) has the molecular formula C21H26NO5+ and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid
PubChem CID54256650
Molecular FormulaC21H26NO5+
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid
SMILESCC[N+]1(C)CC[C@]23c4c5c(CC(=O)O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIInChI=1S/C21H25NO5/c1-3-22(2)7-6-21-13-4-5-15(23)20(21)27-19-16(24)8-11(9-17(25)26)12(18(19)21)10-14(13)22/h4-5,8,13-15,20,23H,3,6-7,9-10H2,1-2H3,(H-,24,25,26)/p+1/t13-,14+,15-,20-,21-,22?/m0/s1
InChIKeyCDLCMCFLDNSFKI-QOPYIDFHSA-O
XLogP1.36
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid with MolForge

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Related Compounds

(7R,12bR)-3-methyl-3-prop-2-enyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 163824572
[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-3-yl]acetyl] 2-aminoacetate
CID 87306419
3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]propane-1-sulfonic acid
CID 170336659
(4R,4aR,7S,7aR,12bS)-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,9,11-triol
CID 18647916
bis[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]methanone
CID 174286833
[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-phenylmethanone
CID 67610118
1-[2-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]phenyl]-2-benzyl-2-(dimethylamino)butan-1-one
CID 174972841
sodium;3-[(4R,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-11-yl]-4-methylhexan-2-one;hydride
CID 174253293
(4S,4aS,7R,7aS,12bR)-3-methyl-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 168801178
[(4R,7S,7aR)-9-hydroxy-11-[3-oxo-3-(2-sulfanylethylamino)propyl]-1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CID 86270338
(1S,5R,14R,15S,18R)-4,4-dimethyl-9,13-dioxa-4-azoniahexacyclo[10.6.1.01,14.05,18.07,19.08,10]nonadeca-7(19),11,16-triene-11,15-diol
CID 123610644
3-[(7R,11S,12R,13S)-11-dimethylphosphoryloxy-2-hydroxy-7-(methylamino)-13-propyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),9-tetraen-4-yl]propanoic acid
CID 130178208

Frequently Asked Questions

What is the IUPAC name of 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid?
The IUPAC name of 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid (CID 54256650) is 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid.
What is the SMILES notation for 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid?
The canonical SMILES for 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid is CC[N+]1(C)CC[C@]23c4c5c(CC(=O)O)cc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5.
What is the InChIKey of 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid?
The InChIKey is CDLCMCFLDNSFKI-QOPYIDFHSA-O. The full InChI is InChI=1S/C21H25NO5/c1-3-22(2)7-6-21-13-4-5-15(23)20(21)27-19-16(24)8-11(9-17(25)26)12(18(19)21)10-14(13)22/h4-5,8,13-15,20,23H,3,6-7,9-10H2,1-2H3,(H-,24,25,26)/p+1/t13-,14+,15-,20-,21-,22?/m0/s1.
What are the key properties of 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid?
2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid has a molecular weight of 372.44 g/mol, XLogP of 1.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,4aR,7S,7aR,12bS)-3-ethyl-7,9-dihydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-11-yl]acetic acid is sourced from PubChem (CID 54256650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).