(4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane

C25H42NO5+ — CID 169423994

IUPAC(4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane
SMILESC.C.C.C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOC)CC[C@@]3(O)C1C5
InChIInChI=1S/C22H29NO5.3CH4/c1-3-9-23-10-8-21-18-14-4-5-15(24)19(18)28-20(21)16(27-12-11-26-2)6-7-22(21,25)17(23)13-14;;;/h3-5,16-17,20,24-25H,1,6-13H2,2H3;3*1H4/p+1/t16-,17?,20-,21-,22+;;;/m0.../s1
InChIKeyBCXIYZUSKDIVRR-BJNJNMMESA-O
MW436.61 g/mol
LogP2.26
Rot. Bonds6

About (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane

(4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane (PubChem CID 169423994) has the molecular formula C25H42NO5+ and a molecular weight of 436.61 g/mol. Its IUPAC name is (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane.

Molecular Properties

Compound Name(4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane
PubChem CID169423994
Molecular FormulaC25H42NO5+
Molecular Weight436.61 g/mol
Exact Mass436.31
IUPAC Name(4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane
SMILESC.C.C.C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOC)CC[C@@]3(O)C1C5
InChIInChI=1S/C22H29NO5.3CH4/c1-3-9-23-10-8-21-18-14-4-5-15(24)19(18)28-20(21)16(27-12-11-26-2)6-7-22(21,25)17(23)13-14;;;/h3-5,16-17,20,24-25H,1,6-13H2,2H3;3*1H4/p+1/t16-,17?,20-,21-,22+;;;/m0.../s1
InChIKeyBCXIYZUSKDIVRR-BJNJNMMESA-O
XLogP2.26
TPSA72.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.61
LogP ≤ 52.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane with MolForge

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Related Compounds

(4R,4aS,7R,7aR,12bS)-7-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 46872853
(1R,4R,12R,13S,16S)-13-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-prop-2-enyl-11-oxa-3-azapentacyclo[8.6.1.01,12.04,16.06,17]heptadeca-6(17),7,9-triene-9,16-diol
CID 131953408
(4R,4aS,7S,12bS)-3-(cyclobutylmethyl)-7-(2-methoxyethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 59200819
2-[2-[2-[2-[[(4R,4aS,7S,7aR,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 156596519
(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 121326681
(4aS,7S,7aR,12bS)-9-(hydroxymethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 154732844
(4aS,12bS)-4a,9-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4aS,12bS)-4a-hydroxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;bis((4aS,12bS)-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol);bis((4aS,12bS)-7-methoxy-9-(2-methoxyethoxymethoxy)-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol);bis((4aS,12bS)-7-methoxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol);methane
CID 158191869
CID 163922518
CID 163922518
(4aS,12bS)-7-[2-[2-[2-[2-[2-[[(4aS,7S,12bS)-4a,9-dihydroxy-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]ethoxy]ethoxymethyl]-3-[2-[2-[2-[2-[2-[2-[2-[[(1S,2R,6R)-2-hydroxy-9-methyl-16-prop-2-enyl-7-oxa-16-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-trien-5-yl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propoxy]ethoxy]ethoxy]-3-prop-2-enyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol
CID 159379594
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-(2-methoxyethoxy)-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 139409489
(4R,4aS,7S,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 89089635
(4aS,7aR,12bS)-3-(cyclobutylmethyl)-7-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-9-(2-methoxyethoxymethoxy)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 121326683

Frequently Asked Questions

What is the IUPAC name of (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane?
The IUPAC name of (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane (CID 169423994) is (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane.
What is the SMILES notation for (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane?
The canonical SMILES for (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane is C.C.C.C=CC[NH+]1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](OCCOC)CC[C@@]3(O)C1C5.
What is the InChIKey of (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane?
The InChIKey is BCXIYZUSKDIVRR-BJNJNMMESA-O. The full InChI is InChI=1S/C22H29NO5.3CH4/c1-3-9-23-10-8-21-18-14-4-5-15(24)19(18)28-20(21)16(27-12-11-26-2)6-7-22(21,25)17(23)13-14;;;/h3-5,16-17,20,24-25H,1,6-13H2,2H3;3*1H4/p+1/t16-,17?,20-,21-,22+;;;/m0.../s1.
What are the key properties of (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane?
(4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane has a molecular weight of 436.61 g/mol, XLogP of 2.26, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7S,7aR,12bS)-7-(2-methoxyethoxy)-3-prop-2-enyl-2,3,4,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;methane is sourced from PubChem (CID 169423994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).