S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate

C36H58O4SSi — CID 71659027

IUPACS-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate
SMILESCCCCCCCCCCSC(=O)C[C@H](C[C@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C36H58O4SSi/c1-8-9-10-11-12-13-14-21-26-41-34(38)28-30(39-7)27-33(37)36(5,6)29-40-42(35(2,3)4,31-22-17-15-18-23-31)32-24-19-16-20-25-32/h15-20,22-25,30,33,37H,8-14,21,26-29H2,1-7H3/t30-,33-/m0/s1
InChIKeyRROQSNIEUDLZLE-DITALETJSA-N
MW615.01 g/mol
LogP8.15
Rot. Bonds20

About S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate

S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate (PubChem CID 71659027) has the molecular formula C36H58O4SSi and a molecular weight of 615.01 g/mol. Its IUPAC name is S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate.

Molecular Properties

Compound NameS-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate
PubChem CID71659027
Molecular FormulaC36H58O4SSi
Molecular Weight615.01 g/mol
Exact Mass614.38
IUPAC NameS-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate
SMILESCCCCCCCCCCSC(=O)C[C@H](C[C@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC
InChIInChI=1S/C36H58O4SSi/c1-8-9-10-11-12-13-14-21-26-41-34(38)28-30(39-7)27-33(37)36(5,6)29-40-42(35(2,3)4,31-22-17-15-18-23-31)32-24-19-16-20-25-32/h15-20,22-25,30,33,37H,8-14,21,26-29H2,1-7H3/t30-,33-/m0/s1
InChIKeyRROQSNIEUDLZLE-DITALETJSA-N
XLogP8.15
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.01
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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
[(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
S-ethyl 2-[5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]dioxolan-3-yl]ethanethioate
CID 162418667
(5R)-2-benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
CID 57088736
2-Benzylsulfanyl-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxyhexadecanoic acid
CID 76413250
ethyl (5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-8-[2-[(E)-2-phenylethenyl]-1,3-dithian-2-yl]octanoate
CID 11180433
(4R)-1-[2-[1-[tert-butyl(diphenyl)silyl]oxy-2-methylpropan-2-yl]-1,3-dithian-2-yl]-4-hydroxy-5-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]pentan-2-one
CID 11966686
methyl (3R)-4-[(2S,4S,6S)-4-acetyloxy-6-[(2R)-2-[tert-butyl(diphenyl)silyl]oxy-4-tert-butylsulfanyl-4-oxobutyl]-2-methoxy-3,3-dimethyloxan-2-yl]-3-hydroxybutanoate
CID 16079533
S-ethyl (3S,5S,7S)-7-[tert-butyl(diphenyl)silyl]oxy-5-methoxy-3-methyldecanethioate
CID 24828357
methyl (5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-6,6-dimethyl-3-oxoheptanoate
CID 71658497

Frequently Asked Questions

What is the IUPAC name of S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate?
The IUPAC name of S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate (CID 71659027) is S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate.
What is the SMILES notation for S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate?
The canonical SMILES for S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate is CCCCCCCCCCSC(=O)C[C@H](C[C@H](O)C(C)(C)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC.
What is the InChIKey of S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate?
The InChIKey is RROQSNIEUDLZLE-DITALETJSA-N. The full InChI is InChI=1S/C36H58O4SSi/c1-8-9-10-11-12-13-14-21-26-41-34(38)28-30(39-7)27-33(37)36(5,6)29-40-42(35(2,3)4,31-22-17-15-18-23-31)32-24-19-16-20-25-32/h15-20,22-25,30,33,37H,8-14,21,26-29H2,1-7H3/t30-,33-/m0/s1.
What are the key properties of S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate?
S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate has a molecular weight of 615.01 g/mol, XLogP of 8.15, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-decyl (3S,5S)-7-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-3-methoxy-6,6-dimethylheptanethioate is sourced from PubChem (CID 71659027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).