[(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

C26H27NO6 — CID 140789534

IUPAC[(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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](O)c4ccccc4)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C26H27NO6/c1-27-13-12-25-20-16-8-9-17(31-2)22(20)33-23(25)18(10-11-26(25,30)19(27)14-16)32-24(29)21(28)15-6-4-3-5-7-15/h3-10,19,21,23,28,30H,11-14H2,1-2H3/t19-,21+,23-,25-,26+/m0/s1
InChIKeyWQXAYNOKAYLBLB-QHUNPKPRSA-N
MW449.50 g/mol
LogP2.25
Rot. Bonds4

About [(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

[(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 (PubChem CID 140789534) has the molecular formula C26H27NO6 and a molecular weight of 449.50 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID140789534
Molecular FormulaC26H27NO6
Molecular Weight449.50 g/mol
Exact Mass449.18
IUPAC Name[(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
SMILESCOc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](O)c4ccccc4)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314
InChIInChI=1S/C26H27NO6/c1-27-13-12-25-20-16-8-9-17(31-2)22(20)33-23(25)18(10-11-26(25,30)19(27)14-16)32-24(29)21(28)15-6-4-3-5-7-15/h3-10,19,21,23,28,30H,11-14H2,1-2H3/t19-,21+,23-,25-,26+/m0/s1
InChIKeyWQXAYNOKAYLBLB-QHUNPKPRSA-N
XLogP2.25
TPSA88.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(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 with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(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
[(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
[(4R,4aS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] 3-[[(2S)-2-hydroxy-2-phenylacetyl]amino]propanoate
CID 129181500
[(4R,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] 2-aminopropanoate
CID 122670379
(2S)-2-[(3S)-4-[[(4R,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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetic acid
CID 122671112
4-[(1S)-2-[[(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]oxy]-2-oxo-1-phenylethoxy]-4-oxobutanoic acid
CID 140789150
[(4R,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] (2S)-2-[(2S)-2-acetyloxy-2-phenylacetyl]oxypropanoate
CID 122681165
[(2S)-1-[[(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]oxy]-1-oxopropan-2-yl] (2S)-2-hydroxypropanoate
CID 140789040
(2S)-2-[(2S)-2-[(3S)-4-[[(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]oxy]-3-hydroxy-4-oxobutanoyl]oxy-2-phenylacetyl]oxy-2-phenylacetic acid
CID 140789402
[(1R,5S,13S,17S)-17-hydroxy-10-methoxy-12-oxapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,14-tetraen-14-yl] (2S)-2-hydroxy-2-phenylacetate
CID 129210857
bis[(2S)-1-[[(4R,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]oxy]-1-oxopropan-2-yl] butanedioate
CID 122670647

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1ccc2c3c1O[C@H]1C(OC(=O)[C@H](O)c4ccccc4)=CC[C@@]4(O)[C@H](C2)N(C)CC[C@]314.
What is the InChIKey of [(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?
The InChIKey is WQXAYNOKAYLBLB-QHUNPKPRSA-N. The full InChI is InChI=1S/C26H27NO6/c1-27-13-12-25-20-16-8-9-17(31-2)22(20)33-23(25)18(10-11-26(25,30)19(27)14-16)32-24(29)21(28)15-6-4-3-5-7-15/h3-10,19,21,23,28,30H,11-14H2,1-2H3/t19-,21+,23-,25-,26+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 449.50 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 140789534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).