benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

C26H27NO7S — CID 15309474

IUPACbenzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCC(=O)O[C@@H]1C=CC[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]21C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO7S/c1-18-11-13-22(14-12-18)35(31,32)27-16-15-21-9-6-10-23(34-19(2)28)26(21,24(27)29)25(30)33-17-20-7-4-3-5-8-20/h3-8,10-14,21,23H,9,15-17H2,1-2H3/t21-,23+,26-/m0/s1
InChIKeyVHEPURBGHBCPHT-SYVJQLTCSA-N
MW497.57 g/mol
LogP3.15
Rot. Bonds6

About benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 15309474) has the molecular formula C26H27NO7S and a molecular weight of 497.57 g/mol. Its IUPAC name is benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
PubChem CID15309474
Molecular FormulaC26H27NO7S
Molecular Weight497.57 g/mol
Exact Mass497.15
IUPAC Namebenzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCC(=O)O[C@@H]1C=CC[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]21C(=O)OCc1ccccc1
InChIInChI=1S/C26H27NO7S/c1-18-11-13-22(14-12-18)35(31,32)27-16-15-21-9-6-10-23(34-19(2)28)26(21,24(27)29)25(30)33-17-20-7-4-3-5-8-20/h3-8,10-14,21,23H,9,15-17H2,1-2H3/t21-,23+,26-/m0/s1
InChIKeyVHEPURBGHBCPHT-SYVJQLTCSA-N
XLogP3.15
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

dibenzyl (5R)-1-(2,4-dimethylphenyl)sulfonyl-5-fluoropiperidine-3,3-dicarboxylate
CID 176439055
Allyl 3-methyl-2-oxo-1-tosylpiperidine-3-carboxylate
CID 53495103
benzyl 2-((3R,4aS,8aS)-1-oxo-2-tosyldecahydroisoquinolin-3-yl)acetate
CID 177823735
benzyl (4aS,8aR)-6-methyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 11134188
benzyl (4aR,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
CID 15309455
benzyl (4aS,8S,8aS)-2-(4-methylphenyl)sulfonyl-1-oxo-8-trimethylsilyloxy-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309461
benzyl (4aS,8S,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309469
benzyl (4aS,8S,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15309475
Benzyl 1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate
CID 15468830
benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
CID 15468840
benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-5,8-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 15468855
benzyl (5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-2-oxo-3-phenylselanylpiperidine-3-carboxylate
CID 21632075

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The IUPAC name of benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (CID 15309474) is benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.
What is the SMILES notation for benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The canonical SMILES for benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is CC(=O)O[C@@H]1C=CC[C@H]2CCN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]21C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The InChIKey is VHEPURBGHBCPHT-SYVJQLTCSA-N. The full InChI is InChI=1S/C26H27NO7S/c1-18-11-13-22(14-12-18)35(31,32)27-16-15-21-9-6-10-23(34-19(2)28)26(21,24(27)29)25(30)33-17-20-7-4-3-5-8-20/h3-8,10-14,21,23H,9,15-17H2,1-2H3/t21-,23+,26-/m0/s1.
What are the key properties of benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 497.57 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,8R,8aS)-8-acetyloxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 15309474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).