ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

C28H44O6SSi — CID 10482319

IUPACethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1C2C(C=C[C@@H]1C)C[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H44O6SSi/c1-9-32-27(29)25-20(3)12-13-22-16-21(17-24(26(22)25)34-36(7,8)28(4,5)6)18-33-35(30,31)23-14-10-19(2)11-15-23/h10-15,20-22,24-26H,9,16-18H2,1-8H3/t20-,21-,22?,24-,25?,26?/m0/s1
InChIKeyHTRPWAYFGDOLBR-RKZHUHOUSA-N
MW536.81 g/mol
LogP6.12
Rot. Bonds8

About ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate

ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (PubChem CID 10482319) has the molecular formula C28H44O6SSi and a molecular weight of 536.81 g/mol. Its IUPAC name is ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
PubChem CID10482319
Molecular FormulaC28H44O6SSi
Molecular Weight536.81 g/mol
Exact Mass536.26
IUPAC Nameethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
SMILESCCOC(=O)C1C2C(C=C[C@@H]1C)C[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H44O6SSi/c1-9-32-27(29)25-20(3)12-13-22-16-21(17-24(26(22)25)34-36(7,8)28(4,5)6)18-33-35(30,31)23-14-10-19(2)11-15-23/h10-15,20-22,24-26H,9,16-18H2,1-8H3/t20-,21-,22?,24-,25?,26?/m0/s1
InChIKeyHTRPWAYFGDOLBR-RKZHUHOUSA-N
XLogP6.12
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.81
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (1S,2S,4aR,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-2,6-dimethyl-2,4a,5,7,8,8a-hexahydro-1H-naphthalene-1-carboxylate
CID 57285152
(3,4-dimethylcyclopentyl)methyl 4-methylbenzenesulfonate
CID 135389568
ethyl (1S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate
CID 10339053
methyl 2-[(1R,2R,4S,5S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-4-(4-methylphenyl)sulfonyloxy-6-bicyclo[3.1.0]hexanyl]acetate
CID 89361169
tert-butyl (2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 86600446
[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxyoxan-2-yl]methyl 4-methylbenzenesulfonate
CID 11269588
(3-ethylcyclobutyl)methyl 4-methylbenzenesulfonate
CID 90163419
6-oxabicyclo[3.1.0]hexan-3-ylmethyl 4-methylbenzenesulfonate
CID 129316710
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
diethyl 3-[(4-methylphenyl)sulfonyloxymethyl]cyclobutane-1,1-dicarboxylate
CID 139713306
ethyl 4-(methoxymethoxy)cyclohexane-1-carboxylate;[4-(methoxymethoxy)cyclohexyl]methyl 4-methylbenzenesulfonate
CID 87549216
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The IUPAC name of ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate (CID 10482319) is ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is CCOC(=O)C1C2C(C=C[C@@H]1C)C[C@H](COS(=O)(=O)c1ccc(C)cc1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
The InChIKey is HTRPWAYFGDOLBR-RKZHUHOUSA-N. The full InChI is InChI=1S/C28H44O6SSi/c1-9-32-27(29)25-20(3)12-13-22-16-21(17-24(26(22)25)34-36(7,8)28(4,5)6)18-33-35(30,31)23-14-10-19(2)11-15-23/h10-15,20-22,24-26H,9,16-18H2,1-8H3/t20-,21-,22?,24-,25?,26?/m0/s1.
What are the key properties of ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate?
ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate has a molecular weight of 536.81 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,6S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-[(4-methylphenyl)sulfonyloxymethyl]-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carboxylate is sourced from PubChem (CID 10482319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).