[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate

C10H16O7 — CID 87643984

IUPAC[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C10H16O7/c1-5(2)10(16)17-4-7(13)9(15)8(14)6(12)3-11/h7-9,11,13-15H,1,3-4H2,2H3/t7-,8-,9-/m1/s1
InChIKeyKATMFAXKCYMPOL-IWSPIJDZSA-N
MW248.23 g/mol
LogP-2.25
Rot. Bonds7

About [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate

[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate (PubChem CID 87643984) has the molecular formula C10H16O7 and a molecular weight of 248.23 g/mol. Its IUPAC name is [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate
PubChem CID87643984
Molecular FormulaC10H16O7
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO
InChIInChI=1S/C10H16O7/c1-5(2)10(16)17-4-7(13)9(15)8(14)6(12)3-11/h7-9,11,13-15H,1,3-4H2,2H3/t7-,8-,9-/m1/s1
InChIKeyKATMFAXKCYMPOL-IWSPIJDZSA-N
XLogP-2.25
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-2.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

2-methylpropanoic acid;[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] acetate
CID 118326456
2,3-dihydroxybutyl 2-methylprop-2-enoate
CID 22149440
[3-hydroxy-2-methyl-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428941
[(2S)-2-hydroxy-2-(2-methylprop-2-enoyloxy)ethyl] 2-methylprop-2-enoate
CID 88713969
1,2-dihydroxy-3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid
CID 23513163
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
[(4S,5S,6R,7R)-1-deuterio-4,5,6,7,8-pentahydroxy-3-oxooctyl] 2-methylprop-2-enoate
CID 155663811
1,3,4,5,6-pentahydroxyhexan-2-one
CID 174437869
(3S,4R,5R)-1,3,4,5,6-pentahydroxy(2,5-13C2)hexan-2-one
CID 131873541
butane-1,4-diol;2-hydroxypropyl 2-methylprop-2-enoate
CID 87278867
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
2-hydroxypropyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 87196210

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate (CID 87643984) is [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)CO.
What is the InChIKey of [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate?
The InChIKey is KATMFAXKCYMPOL-IWSPIJDZSA-N. The full InChI is InChI=1S/C10H16O7/c1-5(2)10(16)17-4-7(13)9(15)8(14)6(12)3-11/h7-9,11,13-15H,1,3-4H2,2H3/t7-,8-,9-/m1/s1.
What are the key properties of [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate?
[(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate has a molecular weight of 248.23 g/mol, XLogP of -2.25, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-2,3,4,6-tetrahydroxy-5-oxohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87643984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).