[(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

C41H66O7SSi2 — CID 12003200

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C41H66O7SSi2/c1-30(42)46-35-28-31(47-41(44,40(35,11)12)25-26-45-50(13,14)38(5,6)7)27-32(29-36(43)49-37(2,3)4)48-51(39(8,9)10,33-21-17-15-18-22-33)34-23-19-16-20-24-34/h15-24,31-32,35,44H,25-29H2,1-14H3/t31-,32-,35+,41+/m1/s1
InChIKeyUCAGTNTZPINDOI-SSXQFLIQSA-N
MW759.21 g/mol
LogP8.62
Rot. Bonds13

About [(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

[(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 (PubChem CID 12003200) has the molecular formula C41H66O7SSi2 and a molecular weight of 759.21 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID12003200
Molecular FormulaC41H66O7SSi2
Molecular Weight759.21 g/mol
Exact Mass758.41
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C41H66O7SSi2/c1-30(42)46-35-28-31(47-41(44,40(35,11)12)25-26-45-50(13,14)38(5,6)7)27-32(29-36(43)49-37(2,3)4)48-51(39(8,9)10,33-21-17-15-18-22-33)34-23-19-16-20-24-34/h15-24,31-32,35,44H,25-29H2,1-14H3/t31-,32-,35+,41+/m1/s1
InChIKeyUCAGTNTZPINDOI-SSXQFLIQSA-N
XLogP8.62
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.21
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(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 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)-4-[(2S,6R)-6-[(2R,4S)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]hept-6-enyl]oxan-2-yl]-3-[tert-butyl(diphenyl)silyl]oxybutanoic acid
CID 89570696
[(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)-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
(5R,7E,9R,11S,12S,13E,15S,17S)-17-[tert-butyl(diphenyl)silyl]oxy-1,9,11-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-dien-3-one
CID 15606009
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-4-[(2S,6R)-6-[(2S)-2-triethylsilyloxy-4-(trimethylsilylmethyl)pent-4-enyl]oxan-2-yl]butanoic acid
CID 24885276
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-hydroxy-tetrahydro-pyran-2-one
CID 46844802
[(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-((2R,4S,6S)-4-((tert-Butyldimethylsilyl)oxy)-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 57327136
(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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@@H](C[C@H](CC(=O)SC(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@@](O)(CCO[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of [(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?
The InChIKey is UCAGTNTZPINDOI-SSXQFLIQSA-N. The full InChI is InChI=1S/C41H66O7SSi2/c1-30(42)46-35-28-31(47-41(44,40(35,11)12)25-26-45-50(13,14)38(5,6)7)27-32(29-36(43)49-37(2,3)4)48-51(39(8,9)10,33-21-17-15-18-22-33)34-23-19-16-20-24-34/h15-24,31-32,35,44H,25-29H2,1-14H3/t31-,32-,35+,41+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 759.21 g/mol, XLogP of 8.62, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 12003200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).