1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate

C16H30O5S — CID 537841

IUPAC1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate
SMILESCCCCCCCCSC1OC(C(C)OC(C)=O)C(O)C1O
InChIInChI=1S/C16H30O5S/c1-4-5-6-7-8-9-10-22-16-14(19)13(18)15(21-16)11(2)20-12(3)17/h11,13-16,18-19H,4-10H2,1-3H3
InChIKeyVPKCLFMJOYTHNZ-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.48
Rot. Bonds10

About 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate

1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate (PubChem CID 537841) has the molecular formula C16H30O5S and a molecular weight of 334.48 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate.

Molecular Properties

Compound Name1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate
PubChem CID537841
Molecular FormulaC16H30O5S
Molecular Weight334.48 g/mol
Exact Mass334.18
IUPAC Name1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate
SMILESCCCCCCCCSC1OC(C(C)OC(C)=O)C(O)C1O
InChIInChI=1S/C16H30O5S/c1-4-5-6-7-8-9-10-22-16-14(19)13(18)15(21-16)11(2)20-12(3)17/h11,13-16,18-19H,4-10H2,1-3H3
InChIKeyVPKCLFMJOYTHNZ-UHFFFAOYSA-N
XLogP2.48
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetra-O-acetyl-5-thio-glucopyranose
CID 11646270
methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
CID 91032709
[(3R,4S,5R)-2-acetyloxy-4-hydroxy-5-(hydroxymethyl)thiolan-3-yl] acetate
CID 91141452
[(3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)thiolan-2-yl] acetate
CID 91522681
[(2R,3R,4S,5R,6S)-3,5-diacetyloxy-4-hydroxy-6-methylsulfanyloxan-2-yl]methyl acetate
CID 101994161
ethyl 3-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734011
ethyl 3,4-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734029
ethyl 3,4-di-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734034
ethyl 3-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734036
ethyl 3,4,6-tri-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734038
ethyl 3,6-di-O-acetyl-2-thio-alpha-d-fructofuranoside
CID 129734042
ethyl 3,4,6-tri-O-acetyl-2-thio-beta-d-fructofuranoside
CID 129734046

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate?
The IUPAC name of 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate (CID 537841) is 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate.
What is the SMILES notation for 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate?
The canonical SMILES for 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate is CCCCCCCCSC1OC(C(C)OC(C)=O)C(O)C1O.
What is the InChIKey of 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate?
The InChIKey is VPKCLFMJOYTHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O5S/c1-4-5-6-7-8-9-10-22-16-14(19)13(18)15(21-16)11(2)20-12(3)17/h11,13-16,18-19H,4-10H2,1-3H3.
What are the key properties of 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate?
1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate has a molecular weight of 334.48 g/mol, XLogP of 2.48, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxy-5-octylsulfanyloxolan-2-yl)ethyl acetate is sourced from PubChem (CID 537841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).