[(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate

C14H22O8S — CID 134840738

IUPAC[(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate
SMILESCCS[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C14H22O8S/c1-5-23-14-13(21-9(4)17)11(18)12(20-8(3)16)10(22-14)6-19-7(2)15/h10-14,18H,5-6H2,1-4H3/t10?,11?,12-,13?,14-/m1/s1
InChIKeyRVCXXPSEXGAVID-DYECWSKSSA-N
MW350.39 g/mol
LogP0.25
Rot. Bonds6

About [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate

[(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate (PubChem CID 134840738) has the molecular formula C14H22O8S and a molecular weight of 350.39 g/mol. Its IUPAC name is [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate
PubChem CID134840738
Molecular FormulaC14H22O8S
Molecular Weight350.39 g/mol
Exact Mass350.10
IUPAC Name[(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate
SMILESCCS[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(O)C1OC(C)=O
InChIInChI=1S/C14H22O8S/c1-5-23-14-13(21-9(4)17)11(18)12(20-8(3)16)10(22-14)6-19-7(2)15/h10-14,18H,5-6H2,1-4H3/t10?,11?,12-,13?,14-/m1/s1
InChIKeyRVCXXPSEXGAVID-DYECWSKSSA-N
XLogP0.25
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

isopropyl beta-D-thiogalactopyranoside
CID 656894
Ethyl 1-thio-D-galactopyranoside
CID 10466198
n-Heptyl beta-D-thioglucoside
CID 656917
isopropyl-beta-D-thioglucopyranoside
CID 2802070
2,3,4,6-tetra-O-acetyl-1-S-acetyl-1-thiohexopyranose
CID 259717
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
(2S)-3-Methyl-2-[[(2S,3S,4R,5R)-2,3,4,5-tetrahydroxyoxan-2-yl]methylsulfanyl]butanoic acid
CID 122187138
(2R,3S,4S,5S,6R)-2-hexylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11426000
alpha-D-Glucopyranose, 1-thio-, 1,2,3,4,6-pentaacetate
CID 101166
Ethyl beta-D-thioglucoside
CID 11106991
3-(Beta-D-Galactopyranosylthio)propanoic Acid
CID 69865695
(2R,3S,4S,5S,6R)-2-heptylsulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11335391

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate (CID 134840738) is [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate is CCS[C@H]1OC(COC(C)=O)[C@@H](OC(C)=O)C(O)C1OC(C)=O.
What is the InChIKey of [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate?
The InChIKey is RVCXXPSEXGAVID-DYECWSKSSA-N. The full InChI is InChI=1S/C14H22O8S/c1-5-23-14-13(21-9(4)17)11(18)12(20-8(3)16)10(22-14)6-19-7(2)15/h10-14,18H,5-6H2,1-4H3/t10?,11?,12-,13?,14-/m1/s1.
What are the key properties of [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate?
[(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate has a molecular weight of 350.39 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,6R)-3,5-diacetyloxy-6-ethylsulfanyl-4-hydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 134840738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).