[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate

C9H14O6 — CID 87644621

IUPAC[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H](C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H14O6/c1-5(2)9(14)15-7(4-11)8(13)6(12)3-10/h4,6-8,10,12-13H,1,3H2,2H3/t6-,7+,8-/m1/s1
InChIKeyRBZQFGIEAFVLBW-GJMOJQLCSA-N
MW218.20 g/mol
LogP-1.61
Rot. Bonds6

About [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate

[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate (PubChem CID 87644621) has the molecular formula C9H14O6 and a molecular weight of 218.20 g/mol. Its IUPAC name is [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
PubChem CID87644621
Molecular FormulaC9H14O6
Molecular Weight218.20 g/mol
Exact Mass218.08
IUPAC Name[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H](C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H14O6/c1-5(2)9(14)15-7(4-11)8(13)6(12)3-10/h4,6-8,10,12-13H,1,3H2,2H3/t6-,7+,8-/m1/s1
InChIKeyRBZQFGIEAFVLBW-GJMOJQLCSA-N
XLogP-1.61
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.20
LogP ≤ 5-1.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate
CID 87644418
(3,4,5,6-tetrahydroxy-1-oxohexan-2-yl) acetate
CID 19078074
1,2,3-trihydroxypropyl 2-methylprop-2-enoate
CID 21401083
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 18600432
2-methylprop-2-enoyl (2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 139489629
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] carbamate
CID 87990726
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
bis(2-methylprop-2-enoic acid);2,3,4,5,6-pentahydroxyhexanal
CID 174462033
[(2R,3R)-3,4-dihydroxy-1-oxobutan-2-yl] (2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 87662702

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate (CID 87644621) is [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H](C=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate?
The InChIKey is RBZQFGIEAFVLBW-GJMOJQLCSA-N. The full InChI is InChI=1S/C9H14O6/c1-5(2)9(14)15-7(4-11)8(13)6(12)3-10/h4,6-8,10,12-13H,1,3H2,2H3/t6-,7+,8-/m1/s1.
What are the key properties of [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate?
[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate has a molecular weight of 218.20 g/mol, XLogP of -1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 87644621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).