[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

C26H28N2O6 — CID 69037196

IUPAC[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCN1CC[C@]23c4c5ccc(OC(=O)[C@@H](N)Cc6ccc(O)cc6)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C26H28N2O6/c1-28-11-10-25-21-15-4-7-19(33-24(31)17(27)12-14-2-5-16(29)6-3-14)22(21)34-23(25)18(30)8-9-26(25,32)20(28)13-15/h2-7,17,20,23,29,32H,8-13,27H2,1H3/t17-,20+,23-,25-,26+/m0/s1
InChIKeyZXYFJDUDRYRBIW-HFPFUKKDSA-N
MW464.52 g/mol
LogP1.22
Rot. Bonds4

About [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (PubChem CID 69037196) has the molecular formula C26H28N2O6 and a molecular weight of 464.52 g/mol. Its IUPAC name is [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Name[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
PubChem CID69037196
Molecular FormulaC26H28N2O6
Molecular Weight464.52 g/mol
Exact Mass464.19
IUPAC Name[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
SMILESCN1CC[C@]23c4c5ccc(OC(=O)[C@@H](N)Cc6ccc(O)cc6)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5
InChIInChI=1S/C26H28N2O6/c1-28-11-10-25-21-15-4-7-19(33-24(31)17(27)12-14-2-5-16(29)6-3-14)22(21)34-23(25)18(30)8-9-26(25,32)20(28)13-15/h2-7,17,20,23,29,32H,8-13,27H2,1H3/t17-,20+,23-,25-,26+/m0/s1
InChIKeyZXYFJDUDRYRBIW-HFPFUKKDSA-N
XLogP1.22
TPSA122.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate with MolForge

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Related Compounds

[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] methyl carbonate
CID 121338092
(12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59885223
(4R)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 147139420
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 68767429
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;methanol
CID 160623586
(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 67005067
(4R,4aS,7aR)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70950653
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;2-[4-(2-methylpropyl)phenyl]propanoic acid;hydrochloride
CID 24848090
3-[[(4S,4aR,7aS,12bR)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl]oxy]propanoic acid
CID 121338075
(4R,4aS,12bS)-4a,9-dihydroxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;hydrobromide
CID 140665547
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;3-aminopropanoic acid
CID 161198004
(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one;cyclohexane-1,2-diol
CID 121267357

Frequently Asked Questions

What is the IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate (CID 69037196) is [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is CN1CC[C@]23c4c5ccc(OC(=O)[C@@H](N)Cc6ccc(O)cc6)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.
What is the InChIKey of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
The InChIKey is ZXYFJDUDRYRBIW-HFPFUKKDSA-N. The full InChI is InChI=1S/C26H28N2O6/c1-28-11-10-25-21-15-4-7-19(33-24(31)17(27)12-14-2-5-16(29)6-3-14)22(21)34-23(25)18(30)8-9-26(25,32)20(28)13-15/h2-7,17,20,23,29,32H,8-13,27H2,1H3/t17-,20+,23-,25-,26+/m0/s1.
What are the key properties of [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate?
[(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate has a molecular weight of 464.52 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,4aS,7aR,12bS)-4a-hydroxy-3-methyl-7-oxo-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] (2S)-2-amino-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 69037196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).