[(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate

C24H40O5SSi — CID 135032365

IUPAC[(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
SMILESCCS[C@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(O)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H40O5SSi/c1-9-30-24-22(29-31(15(2)3,16(4)5)17(6)7)20(25)21(18(8)27-24)28-23(26)19-13-11-10-12-14-19/h10-18,20-22,24-25H,9H2,1-8H3/t18?,20?,21-,22+,24-/m1/s1
InChIKeyVZGFZZCDGMLRES-FCBWNXKGSA-N
MW468.73 g/mol
LogP5.63
Rot. Bonds9

About [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate

[(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate (PubChem CID 135032365) has the molecular formula C24H40O5SSi and a molecular weight of 468.73 g/mol. Its IUPAC name is [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
PubChem CID135032365
Molecular FormulaC24H40O5SSi
Molecular Weight468.73 g/mol
Exact Mass468.24
IUPAC Name[(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate
SMILESCCS[C@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(O)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C24H40O5SSi/c1-9-30-24-22(29-31(15(2)3,16(4)5)17(6)7)20(25)21(18(8)27-24)28-23(26)19-13-11-10-12-14-19/h10-18,20-22,24-25H,9H2,1-8H3/t18?,20?,21-,22+,24-/m1/s1
InChIKeyVZGFZZCDGMLRES-FCBWNXKGSA-N
XLogP5.63
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.73
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[5,5-Bis(benzylsulfanyl)-2,3,4-trihydroxypentyl] benzoate
CID 258078
Bis-[3-O-(4-methylbenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25179327
Bis-(3-O-benzoyl-beta-D-galactopyranosyl)sulfane
CID 25179521
[(5S,6S)-5-acetyloxy-6-hydroxycyclohexa-1,3-dien-1-yl]methyl benzoate
CID 155516615
methyl 2-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-prop-2-ynoxyoxan-2-yl]sulfanylbenzoate
CID 56679722
Ethyl 2,6-DI-O-benzoyl-1-thio-beta-D-galactopyranoside
CID 72980579
beta-D-Galactopyranoside, ethyl 1-thio-, 2,4,6-tribenzoate
CID 74889654
[(2R)-2-acetyloxy-2-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-6-oxo-2,3-dihydropyran-2-yl]ethyl] benzoate
CID 177657171
[(1S,3R,4R,6R,7S,8R,10S)-6-ethylsulfanyl-7-hydroxy-1,10-dimethoxy-2,5,9-trioxatricyclo[8.4.0.03,8]tetradecan-4-yl]methyl benzoate
CID 10576251
[(Z,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate
CID 10592814
[(E,2R)-1-[(2S,3R)-3-hydroxyoxan-2-yl]-5-methoxy-5-oxopent-3-en-2-yl] benzoate
CID 10688134
2-(Trimethylsilyl)ethyl 6-O-benzoyl-beta-D-galactopyranoside
CID 11036412

Frequently Asked Questions

What is the IUPAC name of [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The IUPAC name of [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate (CID 135032365) is [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate.
What is the SMILES notation for [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The canonical SMILES for [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate is CCS[C@H]1OC(C)[C@@H](OC(=O)c2ccccc2)C(O)[C@@H]1O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
The InChIKey is VZGFZZCDGMLRES-FCBWNXKGSA-N. The full InChI is InChI=1S/C24H40O5SSi/c1-9-30-24-22(29-31(15(2)3,16(4)5)17(6)7)20(25)21(18(8)27-24)28-23(26)19-13-11-10-12-14-19/h10-18,20-22,24-25H,9H2,1-8H3/t18?,20?,21-,22+,24-/m1/s1.
What are the key properties of [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate?
[(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate has a molecular weight of 468.73 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S,6R)-6-ethylsulfanyl-4-hydroxy-2-methyl-5-tri(propan-2-yl)silyloxyoxan-3-yl] benzoate is sourced from PubChem (CID 135032365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).