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

C10H18O7S — CID 91032709

IUPACmethyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O7S/c1-16-6(12)2-3-18-10-9(15)8(14)7(13)5(4-11)17-10/h5,7-11,13-15H,2-4H2,1H3/t5-,7-,8+,9-,10+/m1/s1
InChIKeyUIDSGXVWYINELE-HOQQJHGQSA-N
MW282.31 g/mol
LogP-1.92
Rot. Bonds5

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

methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate (PubChem CID 91032709) has the molecular formula C10H18O7S and a molecular weight of 282.31 g/mol. Its IUPAC name is methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
PubChem CID91032709
Molecular FormulaC10H18O7S
Molecular Weight282.31 g/mol
Exact Mass282.08
IUPAC Namemethyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate
SMILESCOC(=O)CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C10H18O7S/c1-16-6(12)2-3-18-10-9(15)8(14)7(13)5(4-11)17-10/h5,7-11,13-15H,2-4H2,1H3/t5-,7-,8+,9-,10+/m1/s1
InChIKeyUIDSGXVWYINELE-HOQQJHGQSA-N
XLogP-1.92
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 5-1.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate with MolForge

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Related Compounds

isopropyl beta-D-thiogalactopyranoside
CID 656894
Octyl beta-D-thioglucopyranoside
CID 656909
Ethyl 1-thio-D-galactopyranoside
CID 10466198
n-Heptyl beta-D-thioglucoside
CID 656917
Octyl 1-thiohexopyranoside
CID 363418
isopropyl-beta-D-thioglucopyranoside
CID 2802070
2-(Hydroxymethyl)-6-propan-2-ylsulfanyloxane-3,4,5-triol
CID 552632
N-Octyl-beta-D-thiogalactopyranoside
CID 53720325
Nonyl 1-thio-beta-D-glucopyranoside
CID 11688375
(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
Octylthiogalactoside
CID 24802438

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate (CID 91032709) is methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate is COC(=O)CCS[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
The InChIKey is UIDSGXVWYINELE-HOQQJHGQSA-N. The full InChI is InChI=1S/C10H18O7S/c1-16-6(12)2-3-18-10-9(15)8(14)7(13)5(4-11)17-10/h5,7-11,13-15H,2-4H2,1H3/t5-,7-,8+,9-,10+/m1/s1.
What are the key properties of methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate?
methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate has a molecular weight of 282.31 g/mol, XLogP of -1.92, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 91032709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).