methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate

C10H18O6S — CID 178103580

IUPACmethyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C10H18O6S/c1-15-8(13)2-3-17-9-4-6(12)10(14)7(5-11)16-9/h6-7,9-12,14H,2-5H2,1H3
InChIKeyVGYJNRLRADTUFP-UHFFFAOYSA-N
MW266.31 g/mol
LogP-0.89
Rot. Bonds5

About methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate

methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate (PubChem CID 178103580) has the molecular formula C10H18O6S and a molecular weight of 266.31 g/mol. Its IUPAC name is methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
PubChem CID178103580
Molecular FormulaC10H18O6S
Molecular Weight266.31 g/mol
Exact Mass266.08
IUPAC Namemethyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCSC1CC(O)C(O)C(CO)O1
InChIInChI=1S/C10H18O6S/c1-15-8(13)2-3-17-9-4-6(12)10(14)7(5-11)16-9/h6-7,9-12,14H,2-5H2,1H3
InChIKeyVGYJNRLRADTUFP-UHFFFAOYSA-N
XLogP-0.89
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate (CID 178103580) is methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate is COC(=O)CCSC1CC(O)C(O)C(CO)O1.
What is the InChIKey of methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The InChIKey is VGYJNRLRADTUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O6S/c1-15-8(13)2-3-17-9-4-6(12)10(14)7(5-11)16-9/h6-7,9-12,14H,2-5H2,1H3.
What are the key properties of methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate has a molecular weight of 266.31 g/mol, XLogP of -0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 178103580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).