(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C21H26NO6+ — CID 58380404

IUPAC(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESC[N@+]1(CC2CC2)CC[C@]23c4c5cc(O)c(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5O
InChIInChI=1S/C21H25NO6/c1-22(9-10-2-3-10)7-6-20-14-11-8-13(24)16(26)17(14)28-19(20)12(23)4-5-21(20,27)18(22)15(11)25/h8,10,15,18-19,25,27H,2-7,9H2,1H3,(H-,24,26)/p+1/t15?,18-,19+,20+,21-,22-/m1/s1
InChIKeyRTGJRBKRHXXOSP-UGCUWBNGSA-O
MW388.44 g/mol
LogP0.87
Rot. Bonds2

About (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 58380404) has the molecular formula C21H26NO6+ and a molecular weight of 388.44 g/mol. Its IUPAC name is (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID58380404
Molecular FormulaC21H26NO6+
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESC[N@+]1(CC2CC2)CC[C@]23c4c5cc(O)c(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5O
InChIInChI=1S/C21H25NO6/c1-22(9-10-2-3-10)7-6-20-14-11-8-13(24)16(26)17(14)28-19(20)12(23)4-5-21(20,27)18(22)15(11)25/h8,10,15,18-19,25,27H,2-7,9H2,1H3,(H-,24,26)/p+1/t15?,18-,19+,20+,21-,22-/m1/s1
InChIKeyRTGJRBKRHXXOSP-UGCUWBNGSA-O
XLogP0.87
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 50.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one with MolForge

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Related Compounds

(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,11-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380428
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 bromide
CID 53395210
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-10-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380468
(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,10-dihydroxy-9-(hydroxymethyl)-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380450
(4R,4aS,7aR,12bS)-3-(cyclobutylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 25123782
(3R,4R,7aR,12bS)-3-(cyclopentylmethyl)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 68958135
(3S,4S,4aS,7aR,12bS)-3-[cyclopropyl(hydroxy)methyl]-4a,9,10-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 58380412
(3S,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-9-olate
CID 11992463
(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
(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,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one iodide
CID 131872788
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,5,9-trihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169427273

Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 58380404) is (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.
What is the SMILES notation for (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is C[N@+]1(CC2CC2)CC[C@]23c4c5cc(O)c(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5O.
What is the InChIKey of (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is RTGJRBKRHXXOSP-UGCUWBNGSA-O. The full InChI is InChI=1S/C21H25NO6/c1-22(9-10-2-3-10)7-6-20-14-11-8-13(24)16(26)17(14)28-19(20)12(23)4-5-21(20,27)18(22)15(11)25/h8,10,15,18-19,25,27H,2-7,9H2,1H3,(H-,24,26)/p+1/t15?,18-,19+,20+,21-,22-/m1/s1.
What are the key properties of (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 388.44 g/mol, XLogP of 0.87, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9,10,13-tetrahydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 58380404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).