(4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

C18H22NO4+ — CID 50915784

IUPAC(4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESC[N+]1(C)CC[C@]23c4c5ccc(O)c4C[C@H]1[C@]2(O)CCC(=O)C3O5
InChIInChI=1S/C18H21NO4/c1-19(2)8-7-17-15-10-9-14(19)18(17,22)6-5-12(21)16(17)23-13(15)4-3-11(10)20/h3-4,14,16,22H,5-9H2,1-2H3/p+1/t14-,16?,17+,18+/m0/s1
InChIKeyYYAUSLPDTYVFCD-KEJKVHCVSA-O
MW316.38 g/mol
LogP0.89
Rot. Bonds

About (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one

(4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (PubChem CID 50915784) has the molecular formula C18H22NO4+ and a molecular weight of 316.38 g/mol. Its IUPAC name is (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one.

Molecular Properties

Compound Name(4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
PubChem CID50915784
Molecular FormulaC18H22NO4+
Molecular Weight316.38 g/mol
Exact Mass316.15
IUPAC Name(4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
SMILESC[N+]1(C)CC[C@]23c4c5ccc(O)c4C[C@H]1[C@]2(O)CCC(=O)C3O5
InChIInChI=1S/C18H21NO4/c1-19(2)8-7-17-15-10-9-14(19)18(17,22)6-5-12(21)16(17)23-13(15)4-3-11(10)20/h3-4,14,16,22H,5-9H2,1-2H3/p+1/t14-,16?,17+,18+/m0/s1
InChIKeyYYAUSLPDTYVFCD-KEJKVHCVSA-O
XLogP0.89
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-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,12bR)-4a,11-dihydroxy-3-methyl-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50915621
(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
(12bS)-4a,11-dihydroxy-3-prop-2-enyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 90392219
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
(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
(3S,4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-[hydroxy-(1-hydroxycyclopropyl)methyl]-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one;carbanide
CID 169423967
(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,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
(3R,4R,4aR,12bS)-3-(cyclopropylmethyl)-4a,9-dihydroxy-3-oxido-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one
CID 50917268
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The IUPAC name of (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one (CID 50915784) is (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-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 (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The canonical SMILES for (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is C[N+]1(C)CC[C@]23c4c5ccc(O)c4C[C@H]1[C@]2(O)CCC(=O)C3O5.
What is the InChIKey of (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
The InChIKey is YYAUSLPDTYVFCD-KEJKVHCVSA-O. The full InChI is InChI=1S/C18H21NO4/c1-19(2)8-7-17-15-10-9-14(19)18(17,22)6-5-12(21)16(17)23-13(15)4-3-11(10)20/h3-4,14,16,22H,5-9H2,1-2H3/p+1/t14-,16?,17+,18+/m0/s1.
What are the key properties of (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one?
(4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one has a molecular weight of 316.38 g/mol, XLogP of 0.89, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,12bR)-4a,11-dihydroxy-3,3-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-3-ium-7-one is sourced from PubChem (CID 50915784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).