[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate

C21H32O6SSi — CID 154447210

IUPAC[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3OC(=O)C[C@@H]3[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H32O6SSi/c1-14-7-9-15(10-8-14)28(23,24)27-19-12-18-16(11-20(22)26-18)17(19)13-25-29(5,6)21(2,3)4/h7-10,16-19H,11-13H2,1-6H3/t16-,17+,18+,19-/m1/s1
InChIKeyDKAIGRACZWPOPA-YDZRNGNQSA-N
MW440.63 g/mol
LogP4.04
Rot. Bonds6

About [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate

[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate (PubChem CID 154447210) has the molecular formula C21H32O6SSi and a molecular weight of 440.63 g/mol. Its IUPAC name is [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate
PubChem CID154447210
Molecular FormulaC21H32O6SSi
Molecular Weight440.63 g/mol
Exact Mass440.17
IUPAC Name[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3OC(=O)C[C@@H]3[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1
InChIInChI=1S/C21H32O6SSi/c1-14-7-9-15(10-8-14)28(23,24)27-19-12-18-16(11-20(22)26-18)17(19)13-25-29(5,6)21(2,3)4/h7-10,16-19H,11-13H2,1-6H3/t16-,17+,18+,19-/m1/s1
InChIKeyDKAIGRACZWPOPA-YDZRNGNQSA-N
XLogP4.04
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.63
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate with MolForge

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Related Compounds

(3aR,4S,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[tert-butyl(diphenyl)silyl]oxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 70653983
(3aR,4S,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-4-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 174065408
(3aR,4R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 67577941
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
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
(3aS,4S,5S,6aR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10573641
(5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4-methylphenyl)sulfonylpyrrolidin-2-one
CID 102585686
[2-[tert-butyl(dimethyl)silyl]oxy-1,1-dideuterioethyl] 4-methylbenzenesulfonate
CID 169435361
[1-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]-5-methyl-2-oxopyrimidin-4-yl] 4-methylbenzenesulfonate
CID 16744034
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] 4-methylbenzenesulfonate
CID 171126800
(5R,6aS)-5-phenylmethoxy-4-[tri(propan-2-yl)silyloxymethyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 66786814
[(1S,3R,5R,6S,8R,10S,11S,13R,15S,16S,18R,20S,21S,23R,25S,26S,28R,30R,31S,33R,35R,36R,37S,38R,39R,40R,41R,42R,43R,44R,45R,46R,47R,48S,49S)-10,35-bis[[tert-butyl(dimethyl)silyl]oxymethyl]-36,37,38,39,40,41,42,43,44,45,46,47,48,49-tetradecahydroxy-15,20,25,30-tetrakis[(4-methylphenyl)sulfonyloxymethyl]-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-5-yl]methyl 4-methylbenzenesulfonate
CID 21456703

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate (CID 154447210) is [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H]3OC(=O)C[C@@H]3[C@@H]2CO[Si](C)(C)C(C)(C)C)cc1.
What is the InChIKey of [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate?
The InChIKey is DKAIGRACZWPOPA-YDZRNGNQSA-N. The full InChI is InChI=1S/C21H32O6SSi/c1-14-7-9-15(10-8-14)28(23,24)27-19-12-18-16(11-20(22)26-18)17(19)13-25-29(5,6)21(2,3)4/h7-10,16-19H,11-13H2,1-6H3/t16-,17+,18+,19-/m1/s1.
What are the key properties of [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate?
[(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate has a molecular weight of 440.63 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,5R,6aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-oxo-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-5-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 154447210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).