benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate

C24H23NO6S — CID 15309457

IUPACbenzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)C=C[C@]3(C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H23NO6S/c1-17-7-9-21(10-8-17)32(29,30)25-14-12-19-15-20(26)11-13-24(19,22(25)27)23(28)31-16-18-5-3-2-4-6-18/h2-11,13,19H,12,14-16H2,1H3/t19-,24-/m1/s1
InChIKeyMWOSVFVFTFTLCO-NTKDMRAZSA-N
MW453.52 g/mol
LogP2.79
Rot. Bonds5

About benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate

benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate (PubChem CID 15309457) has the molecular formula C24H23NO6S and a molecular weight of 453.52 g/mol. Its IUPAC name is benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate.

Molecular Properties

Compound Namebenzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
PubChem CID15309457
Molecular FormulaC24H23NO6S
Molecular Weight453.52 g/mol
Exact Mass453.12
IUPAC Namebenzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)C=C[C@]3(C(=O)OCc3ccccc3)C2=O)cc1
InChIInChI=1S/C24H23NO6S/c1-17-7-9-21(10-8-17)32(29,30)25-14-12-19-15-20(26)11-13-24(19,22(25)27)23(28)31-16-18-5-3-2-4-6-18/h2-11,13,19H,12,14-16H2,1H3/t19-,24-/m1/s1
InChIKeyMWOSVFVFTFTLCO-NTKDMRAZSA-N
XLogP2.79
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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 (3R,4R)-1-(4-methylphenyl)sulfonyl-2-oxo-3-(2-oxoethyl)-4-(2-oxopropyl)piperidine-3-carboxylate
CID 10907043
Methyl 2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate
CID 11417564
benzyl (4aR,8R,8aS)-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
CID 15309456
8a-O-benzyl 2-O-methyl (4aR,8aS)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-2,8a-dicarboxylate
CID 15309460

Frequently Asked Questions

What is the IUPAC name of benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
The IUPAC name of benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate (CID 15309457) is benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate.
What is the SMILES notation for benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
The canonical SMILES for benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate is Cc1ccc(S(=O)(=O)N2CC[C@@H]3CC(=O)C=C[C@]3(C(=O)OCc3ccccc3)C2=O)cc1.
What is the InChIKey of benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
The InChIKey is MWOSVFVFTFTLCO-NTKDMRAZSA-N. The full InChI is InChI=1S/C24H23NO6S/c1-17-7-9-21(10-8-17)32(29,30)25-14-12-19-15-20(26)11-13-24(19,22(25)27)23(28)31-16-18-5-3-2-4-6-18/h2-11,13,19H,12,14-16H2,1H3/t19-,24-/m1/s1.
What are the key properties of benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate?
benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate has a molecular weight of 453.52 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aR,8aS)-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5-tetrahydroisoquinoline-8a-carboxylate is sourced from PubChem (CID 15309457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).