(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

C22H28NO5+ — CID 58380450

IUPAC(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
SMILESC[N@+]1(CC2CC2)CC[C@]23c4c5cc(O)c(CO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
InChIInChI=1S/C22H27NO5/c1-23(10-12-2-3-12)7-6-21-18-13-8-16(26)14(11-24)19(18)28-20(21)15(25)4-5-22(21,27)17(23)9-13/h8,12,17,20,24,27H,2-7,9-11H2,1H3/p+1/t17-,20-,21-,22+,23+/m0/s1
InChIKeyZWGKHONODRXZGD-MKCQOVQRSA-O
MW386.47 g/mol
LogP1.16
Rot. Bonds3

About (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

(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 (PubChem CID 58380450) has the molecular formula C22H28NO5+ and a molecular weight of 386.47 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58380450
Molecular FormulaC22H28NO5+
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name(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
SMILESC[N@+]1(CC2CC2)CC[C@]23c4c5cc(O)c(CO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5
InChIInChI=1S/C22H27NO5/c1-23(10-12-2-3-12)7-6-21-18-13-8-16(26)14(11-24)19(18)28-20(21)15(25)4-5-22(21,27)17(23)9-13/h8,12,17,20,24,27H,2-7,9-11H2,1H3/p+1/t17-,20-,21-,22+,23+/m0/s1
InChIKeyZWGKHONODRXZGD-MKCQOVQRSA-O
XLogP1.16
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
(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,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
(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,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-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
(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,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,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,7aS,12bS)-3-(cyclopropylmethyl)-3-methyl-7-methylidene-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-4a,9-diol bromide
CID 162317725
(4S)-4-[[(3R,4S,4aS,7aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-10-yl]oxyamino]-5-oxopentanoic acid
CID 58380499

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[N@+]1(CC2CC2)CC[C@]23c4c5cc(O)c(CO)c4O[C@H]2C(=O)CC[C@@]3(O)[C@@H]1C5.
What is the InChIKey of (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?
The InChIKey is ZWGKHONODRXZGD-MKCQOVQRSA-O. The full InChI is InChI=1S/C22H27NO5/c1-23(10-12-2-3-12)7-6-21-18-13-8-16(26)14(11-24)19(18)28-20(21)15(25)4-5-22(21,27)17(23)9-13/h8,12,17,20,24,27H,2-7,9-11H2,1H3/p+1/t17-,20-,21-,22+,23+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 386.47 g/mol, XLogP of 1.16, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58380450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).