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

C31H41NO7SSi — CID 101062769

IUPACbenzyl (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
SMILESCOC1C=CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]12C(=O)OCc1ccccc1
InChIInChI=1S/C31H41NO7SSi/c1-22-16-18-24(19-17-22)40(35,36)32-20-26(39-41(6,7)30(2,3)4)25-14-11-15-27(37-5)31(25,28(32)33)29(34)38-21-23-12-9-8-10-13-23/h8-13,15-19,25-27H,14,20-21H2,1-7H3/t25-,26-,27?,31-/m1/s1
InChIKeyJTKUIBNSYHMBMB-ANBBKAPTSA-N
MW599.82 g/mol
LogP5.24
Rot. Bonds8

About 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

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 (PubChem CID 101062769) has the molecular formula C31H41NO7SSi and a molecular weight of 599.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl (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
PubChem CID101062769
Molecular FormulaC31H41NO7SSi
Molecular Weight599.82 g/mol
Exact Mass599.24
IUPAC Namebenzyl (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
SMILESCOC1C=CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]12C(=O)OCc1ccccc1
InChIInChI=1S/C31H41NO7SSi/c1-22-16-18-24(19-17-22)40(35,36)32-20-26(39-41(6,7)30(2,3)4)25-14-11-15-27(37-5)31(25,28(32)33)29(34)38-21-23-12-9-8-10-13-23/h8-13,15-19,25-27H,14,20-21H2,1-7H3/t25-,26-,27?,31-/m1/s1
InChIKeyJTKUIBNSYHMBMB-ANBBKAPTSA-N
XLogP5.24
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC1C=CC[C@@H]2[C@H](O[Si](C)(C)C(C)(C)C)CN(S(=O)(=O)c3ccc(C)cc3)C(=O)[C@]12C(=O)OCc1ccccc1.
What is the InChIKey of 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?
The InChIKey is JTKUIBNSYHMBMB-ANBBKAPTSA-N. The full InChI is InChI=1S/C31H41NO7SSi/c1-22-16-18-24(19-17-22)40(35,36)32-20-26(39-41(6,7)30(2,3)4)25-14-11-15-27(37-5)31(25,28(32)33)29(34)38-21-23-12-9-8-10-13-23/h8-13,15-19,25-27H,14,20-21H2,1-7H3/t25-,26-,27?,31-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 599.82 g/mol, XLogP of 5.24, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101062769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).