8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate

C26H37NO6Si — CID 15468848

IUPAC8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(C)=CC[C@@]2(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H37NO6Si/c1-18-13-14-26(23(29)32-17-19-11-9-8-10-12-19)20(15-18)21(33-34(6,7)25(2,3)4)16-27(22(26)28)24(30)31-5/h8-13,20-21H,14-17H2,1-7H3/t20-,21-,26+/m1/s1
InChIKeyYEYKECKHRFSTDF-YPCDYVTLSA-N
MW487.67 g/mol
LogP5.07
Rot. Bonds5

About 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate

8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate (PubChem CID 15468848) has the molecular formula C26H37NO6Si and a molecular weight of 487.67 g/mol. Its IUPAC name is 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate.

Molecular Properties

Compound Name8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate
PubChem CID15468848
Molecular FormulaC26H37NO6Si
Molecular Weight487.67 g/mol
Exact Mass487.24
IUPAC Name8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate
SMILESCOC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(C)=CC[C@@]2(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C26H37NO6Si/c1-18-13-14-26(23(29)32-17-19-11-9-8-10-12-19)20(15-18)21(33-34(6,7)25(2,3)4)16-27(22(26)28)24(30)31-5/h8-13,20-21H,14-17H2,1-7H3/t20-,21-,26+/m1/s1
InChIKeyYEYKECKHRFSTDF-YPCDYVTLSA-N
XLogP5.07
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.67
LogP ≤ 55.07
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

3-Allyl 1-benzyl 3-methyl-2-oxopiperidine-1,3-dicarboxylate
CID 53495096
(5R,6S)-N-(Benzyloxycarbonyl)-6-methyl-5-(triisopropylsiloxy)-2-piperidinone
CID 10645767
1-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-[(2R)-2-phenylmethoxypropanoyl]piperidin-2-one
CID 134941892
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
8a-O-benzyl 2-O-methyl (4aR,8aR)-5,8-dimethyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate
CID 21632079
Benzyl 3-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxycarbonylcyclopropyl)pyrrolidine-1-carboxylate
CID 21260997
1-Benzyloxycarbonyl-3-(S)-tert-butyldimethylsilyloxy-4-(R)-(1-ethoxycarbonylcyclopropyl)pyrrolidine
CID 21971260
benzyl (4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(1-ethoxycarbonylcyclopropyl)pyrrolidine-1-carboxylate
CID 54440426
1-O-benzyl 3-O-ethyl 2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-oxopiperidine-1,3-dicarboxylate
CID 66593627
1-O-benzyl 3-O-ethyl 2-[3-[hydroxy(dimethyl)silyl]-3-methylbutyl]-4-oxopiperidine-1,3-dicarboxylate
CID 66596169
(3R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 68810551
cis-(3RS,5RS)-5-{[(1,1-Dimethylethyl)(dimethyl)silyl]oxy}-1-{[(phenylmethyl)oxy]carbonyl}-3-piperidinecarboxylic Acid
CID 68810552

Frequently Asked Questions

What is the IUPAC name of 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate?
The IUPAC name of 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate (CID 15468848) is 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate.
What is the SMILES notation for 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate?
The canonical SMILES for 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate is COC(=O)N1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]2CC(C)=CC[C@@]2(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate?
The InChIKey is YEYKECKHRFSTDF-YPCDYVTLSA-N. The full InChI is InChI=1S/C26H37NO6Si/c1-18-13-14-26(23(29)32-17-19-11-9-8-10-12-19)20(15-18)21(33-34(6,7)25(2,3)4)16-27(22(26)28)24(30)31-5/h8-13,20-21H,14-17H2,1-7H3/t20-,21-,26+/m1/s1.
What are the key properties of 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate?
8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate has a molecular weight of 487.67 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8a-O-benzyl 2-O-methyl (4S,4aS,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-oxo-4,4a,5,8-tetrahydro-3H-isoquinoline-2,8a-dicarboxylate is sourced from PubChem (CID 15468848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).