[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate

C8H12O6 — CID 87644162

IUPAC[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H12O6/c1-2-7(12)14-4-6(11)8(13)5(10)3-9/h2,5,8-10,13H,1,3-4H2/t5-,8-/m1/s1
InChIKeyQAZYJESNWYJZPZ-SVGQVSJJSA-N
MW204.18 g/mol
LogP-2.00
Rot. Bonds6

About [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate

[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate (PubChem CID 87644162) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate.

Molecular Properties

Compound Name[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
PubChem CID87644162
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
SMILESC=CC(=O)OCC(=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C8H12O6/c1-2-7(12)14-4-6(11)8(13)5(10)3-9/h2,5,8-10,13H,1,3-4H2/t5-,8-/m1/s1
InChIKeyQAZYJESNWYJZPZ-SVGQVSJJSA-N
XLogP-2.00
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 5-2.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3,4,5-trihydroxy-1-prop-2-enoxypentan-2-one
CID 54142770
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
[(3S,4R)-3,4,5-trihydroxy-2-oxopentyl] 2-aminoacetate
CID 91456041
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
(3S,4R)-3,4,5-trihydroxy-1-methoxypentan-2-one
CID 90002690
[2-(methylamino)-2-oxoethyl] prop-2-enoate
CID 141279925
[(3S,4R)-3,4,5-trihydroxy-2-oxopentoxy]boronic acid
CID 91414125
2-(prop-2-enoyloxymethyl)prop-2-enyl prop-2-enoate
CID 87837964
ethane-1,1,2-triol;methyl prop-2-enoate
CID 161139379
3,4,5,6-tetrahydroxy-1-prop-2-enoxyhexan-2-one
CID 13054444
(3S,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 118855885
(3R,4R)-1,3,4,5-tetrahydroxy(113C)pentan-2-one
CID 90469716

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate?
The IUPAC name of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate (CID 87644162) is [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate.
What is the SMILES notation for [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate?
The canonical SMILES for [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate is C=CC(=O)OCC(=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate?
The InChIKey is QAZYJESNWYJZPZ-SVGQVSJJSA-N. The full InChI is InChI=1S/C8H12O6/c1-2-7(12)14-4-6(11)8(13)5(10)3-9/h2,5,8-10,13H,1,3-4H2/t5-,8-/m1/s1.
What are the key properties of [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate?
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate has a molecular weight of 204.18 g/mol, XLogP of -2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate is sourced from PubChem (CID 87644162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).