benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

C32H43NO6SSi — CID 15468851

IUPACbenzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCC1=C(C)C[C@@]2(C(=O)OCc3ccccc3)C(=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C32H43NO6SSi/c1-22-14-16-26(17-15-22)40(36,37)33-20-28(39-41(7,8)31(4,5)6)27-18-23(2)24(3)19-32(27,29(33)34)30(35)38-21-25-12-10-9-11-13-25/h9-17,27-28H,18-21H2,1-8H3/t27-,28-,32+/m1/s1
InChIKeyVPYVMBZWMYWCNK-AUSNRZEJSA-N
MW597.85 g/mol
LogP6.39
Rot. Bonds7

About benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate

benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (PubChem CID 15468851) has the molecular formula C32H43NO6SSi and a molecular weight of 597.85 g/mol. Its IUPAC name is benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.

Molecular Properties

Compound Namebenzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
PubChem CID15468851
Molecular FormulaC32H43NO6SSi
Molecular Weight597.85 g/mol
Exact Mass597.26
IUPAC Namebenzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
SMILESCC1=C(C)C[C@@]2(C(=O)OCc3ccccc3)C(=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1
InChIInChI=1S/C32H43NO6SSi/c1-22-14-16-26(17-15-22)40(36,37)33-20-28(39-41(7,8)31(4,5)6)27-18-23(2)24(3)19-32(27,29(33)34)30(35)38-21-25-12-10-9-11-13-25/h9-17,27-28H,18-21H2,1-8H3/t27-,28-,32+/m1/s1
InChIKeyVPYVMBZWMYWCNK-AUSNRZEJSA-N
XLogP6.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.85
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1,6-dioxo-3,4,4a,5,7,8-hexahydroisoquinoline-8a-carboxylate
CID 15468839
benzyl (4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-8-methoxy-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 101062769
benzyl (1S,3R,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-5-oxocyclohexane-1-carboxylate
CID 10052008
benzyl (1R,3R,4R,5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,5-dihydroxycyclohexane-1-carboxylate
CID 10436387
benzyl (3R,4S)-1-(4-methylphenyl)sulfonyl-2-oxo-4-[(E)-4-oxobut-2-enyl]piperidine-3-carboxylate
CID 15309467
(5S,8S,9S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(4-methylphenyl)sulfonyl-9-phenyl-6-azaspiro[4.5]decan-4-one
CID 135066684
1-[(3S)-5-bromo-3-[tert-butyl(dimethyl)silyl]oxy-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-pyridin-6-yl]cyclopentan-1-ol
CID 11421214
2-O-benzyl 1-O-methyl (1S,5R,6R)-5-[tert-butyl(dimethyl)silyl]oxy-2-azabicyclo[4.1.0]heptane-1,2-dicarboxylate
CID 56849516
tert-butyl 4-[tert-butyl(dimethyl)silyl]oxy-3-methylsulfonyloxy-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 86665966
methyl 3-benzyl-1-(4-methylphenyl)sulfonyl-5-oxo-2-phenylpyrrolidine-3-carboxylate
CID 134854079
methyl (4R,4aR,8aS)-2-(4-methylphenyl)sulfonyl-3-oxo-4-(11-phenylmethoxyundecyl)-4a,5,8,8a-tetrahydro-1H-isoquinoline-4-carboxylate
CID 46944291
benzyl 1-(4-methylphenyl)sulfonyl-7-trimethylsilyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxylate
CID 102524464

Frequently Asked Questions

What is the IUPAC name of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The IUPAC name of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate (CID 15468851) is benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate.
What is the SMILES notation for benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The canonical SMILES for benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is CC1=C(C)C[C@@]2(C(=O)OCc3ccccc3)C(=O)N(S(=O)(=O)c3ccc(C)cc3)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2C1.
What is the InChIKey of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
The InChIKey is VPYVMBZWMYWCNK-AUSNRZEJSA-N. The full InChI is InChI=1S/C32H43NO6SSi/c1-22-14-16-26(17-15-22)40(36,37)33-20-28(39-41(7,8)31(4,5)6)27-18-23(2)24(3)19-32(27,29(33)34)30(35)38-21-25-12-10-9-11-13-25/h9-17,27-28H,18-21H2,1-8H3/t27-,28-,32+/m1/s1.
What are the key properties of benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate?
benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate has a molecular weight of 597.85 g/mol, XLogP of 6.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethyl-2-(4-methylphenyl)sulfonyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-8a-carboxylate is sourced from PubChem (CID 15468851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).