[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride

C25H26ClNO6 — CID 140789496

IUPAC[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](O)c2ccccc2)=CC[C@@]3(O)[C@@H]1C5.Cl
InChIInChI=1S/C25H25NO6.ClH/c1-26-12-11-24-19-15-7-8-16(27)21(19)32-22(24)17(9-10-25(24,30)18(26)13-15)31-23(29)20(28)14-5-3-2-4-6-14;/h2-9,18,20,22,27-28,30H,10-13H2,1H3;1H/t18-,20-,22-,24-,25+;/m0./s1
InChIKeyXOINKSZGSWMEKS-WBYMXTJRSA-N
MW471.94 g/mol
LogP2.37
Rot. Bonds3

About [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride

[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride (PubChem CID 140789496) has the molecular formula C25H26ClNO6 and a molecular weight of 471.94 g/mol. Its IUPAC name is [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride.

Molecular Properties

Compound Name[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
PubChem CID140789496
Molecular FormulaC25H26ClNO6
Molecular Weight471.94 g/mol
Exact Mass471.14
IUPAC Name[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride
SMILESCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](O)c2ccccc2)=CC[C@@]3(O)[C@@H]1C5.Cl
InChIInChI=1S/C25H25NO6.ClH/c1-26-12-11-24-19-15-7-8-16(27)21(19)32-22(24)17(9-10-25(24,30)18(26)13-15)31-23(29)20(28)14-5-3-2-4-6-14;/h2-9,18,20,22,27-28,30H,10-13H2,1H3;1H/t18-,20-,22-,24-,25+;/m0./s1
InChIKeyXOINKSZGSWMEKS-WBYMXTJRSA-N
XLogP2.37
TPSA99.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.94
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride with MolForge

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Related Compounds

[(4S,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 140789534
[(4R,4aS,7aR,12bS)-4a-hydroxy-9-(hydroxymethyl)-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R)-2-hydroxy-2-phenylacetate
CID 122681483
[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 140789511
[(2S)-1-[[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-1-oxopropan-2-yl] (2S)-2-phenylpropanoate
CID 129175337
[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 2-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate;2,2,2-trifluoroacetic acid
CID 122670524
[(1S)-2-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-2-oxo-1-phenylethyl] 2-acetyloxypropanoate
CID 140789290
1-O-[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 4-O-propan-2-yl (2R,3R)-2,3-dihydroxybutanedioate
CID 129175376
(2S)-2-[(2S)-2-[(3S)-4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789135
[(4S,4aR,7aS,12bR)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-[(2S)-2-hydroxy-2-phenylacetyl]oxypropanoate
CID 129184172
[(4R,4aS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2R,6R)-6-hydroxy-2-methyl-4-oxoheptanoate
CID 160749315
(2S)-2-[(2S)-2-[(3S)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxypropanoic acid
CID 122681432
(2S)-2-[(2S)-2-[4-[[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]oxy]-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789230

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride?
The IUPAC name of [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride (CID 140789496) is [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride.
What is the SMILES notation for [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride?
The canonical SMILES for [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride is CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(OC(=O)[C@@H](O)c2ccccc2)=CC[C@@]3(O)[C@@H]1C5.Cl.
What is the InChIKey of [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride?
The InChIKey is XOINKSZGSWMEKS-WBYMXTJRSA-N. The full InChI is InChI=1S/C25H25NO6.ClH/c1-26-12-11-24-19-15-7-8-16(27)21(19)32-22(24)17(9-10-25(24,30)18(26)13-15)31-23(29)20(28)14-5-3-2-4-6-14;/h2-9,18,20,22,27-28,30H,10-13H2,1H3;1H/t18-,20-,22-,24-,25+;/m0./s1.
What are the key properties of [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride?
[(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride has a molecular weight of 471.94 g/mol, XLogP of 2.37, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] (2S)-2-hydroxy-2-phenylacetate;hydrochloride is sourced from PubChem (CID 140789496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).