[(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

C42H68O6SSi2 — CID 12003199

IUPAC[(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
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@H](O)C[C@H](CC(=O)SC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C42H68O6SSi2/c1-31(26-27-46-50(14,15)40(6,7)8)42(12,13)37(47-32(2)43)29-33(44)28-34(30-38(45)49-39(3,4)5)48-51(41(9,10)11,35-22-18-16-19-23-35)36-24-20-17-21-25-36/h16-25,33-34,37,44H,1,26-30H2,2-15H3/t33-,34-,37+/m1/s1
InChIKeyDKMCDDNBZKPJAJ-ZDNUIVDRSA-N
MW757.24 g/mol
LogP9.45
Rot. Bonds17

About [(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

[(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 (PubChem CID 12003199) has the molecular formula C42H68O6SSi2 and a molecular weight of 757.24 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID12003199
Molecular FormulaC42H68O6SSi2
Molecular Weight757.24 g/mol
Exact Mass756.43
IUPAC Name[(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
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@H](O)C[C@H](CC(=O)SC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O
InChIInChI=1S/C42H68O6SSi2/c1-31(26-27-46-50(14,15)40(6,7)8)42(12,13)37(47-32(2)43)29-33(44)28-34(30-38(45)49-39(3,4)5)48-51(41(9,10)11,35-22-18-16-19-23-35)36-24-20-17-21-25-36/h16-25,33-34,37,44H,1,26-30H2,2-15H3/t33-,34-,37+/m1/s1
InChIKeyDKMCDDNBZKPJAJ-ZDNUIVDRSA-N
XLogP9.45
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.24
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
[(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
(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-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
(R)-3-((tert-Butyldiphenylsilyl)oxy)-4-((2S,6S)-5,5-dimethyl-6-((S)-2-((triethylsilyl)oxy)-4-((trimethylsilyl)methyl)pent-4-en-1-yl)tetrahydro-2H-pyran-2-yl)butanoic acid
CID 57327161
methyl 2-[(2R,6S)-6-[(2R,4R,6R,7S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[tert-butyl(diphenyl)silyl]oxy-6-hydroxy-7-methylnon-8-enyl]oxan-2-yl]acetate
CID 134846358
ethyl (3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8-phenyloctanoate
CID 134970321

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C=C(CCO[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](C[C@H](O)C[C@H](CC(=O)SC(C)(C)C)O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is DKMCDDNBZKPJAJ-ZDNUIVDRSA-N. The full InChI is InChI=1S/C42H68O6SSi2/c1-31(26-27-46-50(14,15)40(6,7)8)42(12,13)37(47-32(2)43)29-33(44)28-34(30-38(45)49-39(3,4)5)48-51(41(9,10)11,35-22-18-16-19-23-35)36-24-20-17-21-25-36/h16-25,33-34,37,44H,1,26-30H2,2-15H3/t33-,34-,37+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 757.24 g/mol, XLogP of 9.45, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 12003199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).