[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate

C36H52O7SSi — CID 12003201

IUPAC[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate
SMILESCO[C@@]1(CC=O)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C36H52O7SSi/c1-26(38)41-31-24-27(42-36(40-10,21-22-37)35(31,8)9)23-28(25-32(39)44-33(2,3)4)43-45(34(5,6)7,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,22,27-28,31H,21,23-25H2,1-10H3/t27-,28-,31+,36+/m1/s1
InChIKeyKWSTVVFWSPFZKR-WVXIGILYSA-N
MW656.96 g/mol
LogP6.45
Rot. Bonds12

About [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate

[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate (PubChem CID 12003201) has the molecular formula C36H52O7SSi and a molecular weight of 656.96 g/mol. Its IUPAC name is [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate
PubChem CID12003201
Molecular FormulaC36H52O7SSi
Molecular Weight656.96 g/mol
Exact Mass656.32
IUPAC Name[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate
SMILESCO[C@@]1(CC=O)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C
InChIInChI=1S/C36H52O7SSi/c1-26(38)41-31-24-27(42-36(40-10,21-22-37)35(31,8)9)23-28(25-32(39)44-33(2,3)4)43-45(34(5,6)7,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,22,27-28,31H,21,23-25H2,1-10H3/t27-,28-,31+,36+/m1/s1
InChIKeyKWSTVVFWSPFZKR-WVXIGILYSA-N
XLogP6.45
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.96
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate with MolForge

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Related Compounds

3-[(4S,6R)-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutan-2-one
CID 14569029
(3R)-3-[(4R,5R,6S)-6-[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pentyl]-2,2,5-trimethyl-1,3-dioxan-4-yl]butan-2-one
CID 10721159
5-[3-[Tert-butyl(diphenyl)silyl]oxyhepta-5,6-dienyl]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 10885503
[(3R,5S,7S)-11-[tert-butyl(dimethyl)silyl]oxy-3-[tert-butyl(diphenyl)silyl]oxy-1-tert-butylsulfanyl-5-hydroxy-8,8-dimethyl-9-methylidene-1-oxoundecan-7-yl] acetate
CID 12003199
[(2S,4S,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-hydroxy-3,3-dimethyloxan-4-yl] acetate
CID 12003200
(2R,3S)-4-[(2R,4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(methoxymethoxy)-3,3-dimethyloxan-2-yl]-2-methyl-3-triethylsilyloxybutanal
CID 16070251
6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-one
CID 46844246
{6-[6-(tert-Butyl-diphenyl-silanyloxy)-4-methoxy-2-methyl-nonyl]-4-methoxymethoxy-tetrahydro-pyran-2-yl}-acetaldehyde
CID 46844367
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-[(2S)-2-hydroxy-4-(trimethylsilylmethyl)pent-4-enyl]-2-methoxy-3,3-dimethyloxan-4-yl] acetate
CID 51355124
(3R)-4-[(2S,4S,6S)-4-acetyloxy-6-methoxy-5,5-dimethyl-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 53392550
(R)-4-((2S,4S,6S)-4-Acetoxy-6-methoxy-5,5-dimethyl-6-((S)-2-((triethylsilyl)oxy)-4-((trimethylsilyl)methyl)pent-4-en-1-yl)tetrahydro-2H-pyran-2-yl)-3-((tert-butyldiphenylsilyl)oxy)butanoic acid
CID 57327158
ethyl 2-[(1R,3S,5R)-3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-8,8-dimethyl-7-oxo-2,9-dioxabicyclo[3.3.1]nonan-1-yl]acetate
CID 101360104

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate (CID 12003201) is [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate is CO[C@@]1(CC=O)O[C@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](OC(C)=O)C1(C)C.
What is the InChIKey of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate?
The InChIKey is KWSTVVFWSPFZKR-WVXIGILYSA-N. The full InChI is InChI=1S/C36H52O7SSi/c1-26(38)41-31-24-27(42-36(40-10,21-22-37)35(31,8)9)23-28(25-32(39)44-33(2,3)4)43-45(34(5,6)7,29-17-13-11-14-18-29)30-19-15-12-16-20-30/h11-20,22,27-28,31H,21,23-25H2,1-10H3/t27-,28-,31+,36+/m1/s1.
What are the key properties of [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate?
[(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate has a molecular weight of 656.96 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,6S)-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyl-2-(2-oxoethyl)oxan-4-yl] acetate is sourced from PubChem (CID 12003201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).