S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate

C29H52O3SSi — CID 102047495

IUPACS-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate
SMILESCC(C)c1cc(C(C)C)c(SC(=O)[C@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H52O3SSi/c1-17(2)22-15-23(18(3)4)27(24(16-22)19(5)6)33-28(31)21(9)25(30)26(20(7)8)32-34(13,14)29(10,11)12/h15-21,25-26,30H,1-14H3/t21-,25-,26+/m1/s1
InChIKeyPYYHYPQTNMPMPM-QGDZQMKYSA-N
MW508.89 g/mol
LogP8.72
Rot. Bonds10

About S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate

S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate (PubChem CID 102047495) has the molecular formula C29H52O3SSi and a molecular weight of 508.89 g/mol. Its IUPAC name is S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate.

Molecular Properties

Compound NameS-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate
PubChem CID102047495
Molecular FormulaC29H52O3SSi
Molecular Weight508.89 g/mol
Exact Mass508.34
IUPAC NameS-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate
SMILESCC(C)c1cc(C(C)C)c(SC(=O)[C@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)c(C(C)C)c1
InChIInChI=1S/C29H52O3SSi/c1-17(2)22-15-23(18(3)4)27(24(16-22)19(5)6)33-28(31)21(9)25(30)26(20(7)8)32-34(13,14)29(10,11)12/h15-21,25-26,30H,1-14H3/t21-,25-,26+/m1/s1
InChIKeyPYYHYPQTNMPMPM-QGDZQMKYSA-N
XLogP8.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R)-3-hydroxy-2,4,4-trimethylpentanethioate
CID 101154775
S-[2,4,6-tri(propan-2-yl)phenyl] 2-bromopropanethioate
CID 11383137
S-(4-methylphenyl) (2R,3S)-2-acetamido-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanethioate
CID 10716473
S-ethyl (2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methylpentanethioate
CID 102374118
methyl (E,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylhept-2-enoate
CID 14379848
(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethylhept-6-en-2-one
CID 134970294
(7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-2,4,6,6-tetramethyldec-9-en-5-one
CID 87331816
N-[3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxy-1,1-diphenylbutan-2-yl]-2,4,6-tri(propan-2-yl)benzenesulfonamide
CID 139840623
2-[2,5-di(propan-2-yl)phenyl]-2-hydroxyacetic acid
CID 117345122
S-phenyl (2S)-2-[tert-butyl(dimethyl)silyl]oxypropanethioate
CID 134886996
(3R,4S,5R,7S,8S,9R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-3,5,7,9-tetramethylundeca-1,10-dien-6-one
CID 11648709
2-hydroxysulfanyl-1,3,5-tri(propan-2-yl)benzene;methanol
CID 145144506

Frequently Asked Questions

What is the IUPAC name of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate?
The IUPAC name of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate (CID 102047495) is S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate.
What is the SMILES notation for S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate?
The canonical SMILES for S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate is CC(C)c1cc(C(C)C)c(SC(=O)[C@H](C)[C@@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)C(C)C)c(C(C)C)c1.
What is the InChIKey of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate?
The InChIKey is PYYHYPQTNMPMPM-QGDZQMKYSA-N. The full InChI is InChI=1S/C29H52O3SSi/c1-17(2)22-15-23(18(3)4)27(24(16-22)19(5)6)33-28(31)21(9)25(30)26(20(7)8)32-34(13,14)29(10,11)12/h15-21,25-26,30H,1-14H3/t21-,25-,26+/m1/s1.
What are the key properties of S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate?
S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate has a molecular weight of 508.89 g/mol, XLogP of 8.72, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[2,4,6-tri(propan-2-yl)phenyl] (2R,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2,5-dimethylhexanethioate is sourced from PubChem (CID 102047495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).