(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol

C20H26NO5+ — CID 58111575

IUPAC(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
SMILESOc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@]4(O)[C@H](C2)[N+](O)(CC2CC2)CC[C@@]314
InChIInChI=1S/C20H25NO5/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)26-18)7-8-21(15,25)10-11-1-2-11/h3-4,11,14-15,18,23-25H,1-2,5-10H2/p+1/t14-,15+,18-,19-,20+,21?/m1/s1
InChIKeyWGPUHEXZXRRWMA-WBVWKGEUSA-O
MW360.43 g/mol
LogP1.22
Rot. Bonds2

About (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol

(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol (PubChem CID 58111575) has the molecular formula C20H26NO5+ and a molecular weight of 360.43 g/mol. Its IUPAC name is (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol.

Molecular Properties

Compound Name(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
PubChem CID58111575
Molecular FormulaC20H26NO5+
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Name(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
SMILESOc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@]4(O)[C@H](C2)[N+](O)(CC2CC2)CC[C@@]314
InChIInChI=1S/C20H25NO5/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)26-18)7-8-21(15,25)10-11-1-2-11/h3-4,11,14-15,18,23-25H,1-2,5-10H2/p+1/t14-,15+,18-,19-,20+,21?/m1/s1
InChIKeyWGPUHEXZXRRWMA-WBVWKGEUSA-O
XLogP1.22
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol with MolForge

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Related Compounds

(4aS,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol
CID 58380494
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol bromide
CID 162339441
(3S,12bR)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 123925993
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-(hydroxymethyl)-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol
CID 87581870
(E)-N-[(4S,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-N-methyl-3-(3,4,5-trimethylfuran-2-yl)prop-2-enamide
CID 59932527
(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-4a,7-dihydroxy-3-oxido-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-carboxamide;hydrochloride
CID 42623317
(4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;(4R,4aS,7S,7aS,12bS)-3-(cyclopropylmethyl)-3,7-dimethyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol;bis((4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol);(4R,4aS,7S,7aR,12bS)-3-(cyclopropylmethyl)-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol;tris(sulfur trioxide);pentabromide
CID 157436489
3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 631219
(E)-N-[(4S,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 59905839
(E)-N-[(4S,12bS)-3-(cyclopropylmethyl)-3,4a,9-trihydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-yl]-3-(3-methoxyphenyl)-N-methylprop-2-enamide
CID 59932535
(4R,4aS,7S,7aR)-3-(cyclopropylmethyl)-3-oxido-4a-propoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7,9-diol
CID 25172099
3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7,9-triol
CID 627484

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?
The IUPAC name of (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol (CID 58111575) is (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol.
What is the SMILES notation for (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?
The canonical SMILES for (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol is Oc1ccc2c3c1O[C@@H]1[C@H](O)CC[C@]4(O)[C@H](C2)[N+](O)(CC2CC2)CC[C@@]314.
What is the InChIKey of (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?
The InChIKey is WGPUHEXZXRRWMA-WBVWKGEUSA-O. The full InChI is InChI=1S/C20H25NO5/c22-13-4-3-12-9-15-20(24)6-5-14(23)18-19(20,16(12)17(13)26-18)7-8-21(15,25)10-11-1-2-11/h3-4,11,14-15,18,23-25H,1-2,5-10H2/p+1/t14-,15+,18-,19-,20+,21?/m1/s1.
What are the key properties of (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol?
(4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol has a molecular weight of 360.43 g/mol, XLogP of 1.22, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,7R,7aS,12bR)-3-(cyclopropylmethyl)-3-hydroxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,7,9-triol is sourced from PubChem (CID 58111575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).