(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

C19H23NO4S — CID 54478999

IUPAC(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C[C@H](SCCO)[C@H]3[C@H]1C5
InChIInChI=1S/C19H23NO4S/c1-20-5-4-19-15-10-2-3-12(22)17(15)24-18(19)13(23)9-14(25-7-6-21)16(19)11(20)8-10/h2-3,11,14,16,18,21-22H,4-9H2,1H3/t11-,14+,16-,18+,19-/m1/s1
InChIKeyXNQRZWFRTPAJSN-CTOSRMIUSA-N
MW361.46 g/mol
LogP1.33
Rot. Bonds3

About (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one

(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (PubChem CID 54478999) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.

Molecular Properties

Compound Name(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
PubChem CID54478999
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C[C@H](SCCO)[C@H]3[C@H]1C5
InChIInChI=1S/C19H23NO4S/c1-20-5-4-19-15-10-2-3-12(22)17(15)24-18(19)13(23)9-14(25-7-6-21)16(19)11(20)8-10/h2-3,11,14,16,18,21-22H,4-9H2,1H3/t11-,14+,16-,18+,19-/m1/s1
InChIKeyXNQRZWFRTPAJSN-CTOSRMIUSA-N
XLogP1.33
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one with MolForge

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Related Compounds

9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 3648
(4S,4aS,7aS,12bR)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 118324209
2-[[(4R,4aR,7aR,12bS)-9-methoxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-N-(2-sulfanylethyl)acetamide
CID 71561564
(2S)-5-[[(2R)-3-[[(4R,4aR,5R,7aR,12bS)-9-hydroxy-3-methyl-7-oxo-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-5-yl]sulfanyl]-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-2-amino-5-oxopentanoic acid
CID 5488019
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;propane-1,2-diol
CID 158618796
(4R,5R,7aR,12bS)-5,9-dimethoxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 167120611
(4R,7aR,12bS)-7-methoxy-3,5-dimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-ol
CID 71108305
(4R,4aR,5R,7aS,12bS)-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-5,9-diol
CID 5486609
(4R,4aR,7aR,12bS)-9-hydroxy-3,6,6-trimethyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 13020741
(4R,4aR,7aR,12bS)-9-hydroxy-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 73334899
(4R,4aR,7aS,12bS)-9-hydroxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-carbaldehyde
CID 174493178
(4R,4aR,6R,7aR,12bS)-9-hydroxy-3,6-dimethyl-6-phenyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 10714510

Frequently Asked Questions

What is the IUPAC name of (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The IUPAC name of (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one (CID 54478999) is (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one.
What is the SMILES notation for (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The canonical SMILES for (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)C[C@H](SCCO)[C@H]3[C@H]1C5.
What is the InChIKey of (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
The InChIKey is XNQRZWFRTPAJSN-CTOSRMIUSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-20-5-4-19-15-10-2-3-12(22)17(15)24-18(19)13(23)9-14(25-7-6-21)16(19)11(20)8-10/h2-3,11,14,16,18,21-22H,4-9H2,1H3/t11-,14+,16-,18+,19-/m1/s1.
What are the key properties of (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one?
(4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one has a molecular weight of 361.46 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aR,5S,7aR,12bS)-9-hydroxy-5-(2-hydroxyethylsulfanyl)-3-methyl-1,2,4,4a,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one is sourced from PubChem (CID 54478999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).