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

C9H16O8 — CID 68574983

IUPACmethyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O8/c1-15-5(11)3-16-9-8(14)7(13)6(12)4(2-10)17-9/h4,6-10,12-14H,2-3H2,1H3/t4-,6-,7+,8-,9-/m1/s1
InChIKeyVCDGVBMVFQWFFN-DDIGBBAMSA-N
MW252.22 g/mol
LogP-3.02
Rot. Bonds4

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

methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate (PubChem CID 68574983) has the molecular formula C9H16O8 and a molecular weight of 252.22 g/mol. Its IUPAC name is methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
PubChem CID68574983
Molecular FormulaC9H16O8
Molecular Weight252.22 g/mol
Exact Mass252.08
IUPAC Namemethyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate
SMILESCOC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H16O8/c1-15-5(11)3-16-9-8(14)7(13)6(12)4(2-10)17-9/h4,6-10,12-14H,2-3H2,1H3/t4-,6-,7+,8-,9-/m1/s1
InChIKeyVCDGVBMVFQWFFN-DDIGBBAMSA-N
XLogP-3.02
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 5-3.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

methyl 3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate
CID 77464672
methyl 2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate;methyl 2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoate;2-[(4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide;2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanamide
CID 163730512
2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 140878022
2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetic acid
CID 100999891
bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
CID 22859874
(3R,5R,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 167273002
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274
(4S,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160607316
(2R,3R,4R,5S,6R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67410978
(2R,3S,5S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121297517
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
4-oxo-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoic acid
CID 125493964

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
The IUPAC name of methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate (CID 68574983) is methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate.
What is the SMILES notation for methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
The canonical SMILES for methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate is COC(=O)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
The InChIKey is VCDGVBMVFQWFFN-DDIGBBAMSA-N. The full InChI is InChI=1S/C9H16O8/c1-15-5(11)3-16-9-8(14)7(13)6(12)4(2-10)17-9/h4,6-10,12-14H,2-3H2,1H3/t4-,6-,7+,8-,9-/m1/s1.
What are the key properties of methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate?
methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate has a molecular weight of 252.22 g/mol, XLogP of -3.02, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetate is sourced from PubChem (CID 68574983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).