2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate

C12H20O8 — CID 122539339

IUPAC2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C12H20O8/c1-6(2)11(16)19-4-3-18-10-9(15)8(14)7(5-13)20-12(10)17/h7-10,12-15,17H,1,3-5H2,2H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyFYUORFJJPWZFMP-GPTQDWHKSA-N
MW292.28 g/mol
LogP-2.08
Rot. Bonds6

About 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate

2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate (PubChem CID 122539339) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate
PubChem CID122539339
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
InChIInChI=1S/C12H20O8/c1-6(2)11(16)19-4-3-18-10-9(15)8(14)7(5-13)20-12(10)17/h7-10,12-15,17H,1,3-5H2,2H3/t7-,8-,9+,10-,12+/m1/s1
InChIKeyFYUORFJJPWZFMP-GPTQDWHKSA-N
XLogP-2.08
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 5-2.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl 2-methylprop-2-enoate
CID 101458090
2-[(2S,3R,4S,5R,6R)-2,3,5-trihydroxy-6-(hydroxymethyl)oxan-4-yl]oxycarbonyloxyethyl 2-methylprop-2-enoate
CID 10019883
[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl 2-methylprop-2-enoate
CID 123175000
sulfuric acid;2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl 2-methylprop-2-enoate
CID 67249716
(2R,3R,4S,5R,6R)-3-(2-bromoethoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 67861357
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(3R,4S,5S,6R)-3-(4-hydroxybutoxy)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 69196037
(3R,4R,5R)-3-butoxy-5-(hydroxymethyl)oxolane-2,4-diol
CID 70357171
(2S,3R,4S,5S,6R)-3-[2-(diethylamino)ethoxy]-6-(hydroxymethyl)oxane-2,4,5-triol
CID 100920244
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 67036661
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-prop-2-enoxyoxane-2,4,5-triol
CID 66647373

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate (CID 122539339) is 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCO[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O.
What is the InChIKey of 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is FYUORFJJPWZFMP-GPTQDWHKSA-N. The full InChI is InChI=1S/C12H20O8/c1-6(2)11(16)19-4-3-18-10-9(15)8(14)7(5-13)20-12(10)17/h7-10,12-15,17H,1,3-5H2,2H3/t7-,8-,9+,10-,12+/m1/s1.
What are the key properties of 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate?
2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 292.28 g/mol, XLogP of -2.08, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 122539339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).