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

C10H16O6 — CID 87644418

IUPAC[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C10H16O6/c1-5(2)10(15)16-7(4-11)9(14)8(13)6(3)12/h4,6-9,12-14H,1H2,2-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyRZEUICVQSURQKE-RYPBNFRJSA-N
MW232.23 g/mol
LogP-1.22
Rot. Bonds6

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

[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate (PubChem CID 87644418) has the molecular formula C10H16O6 and a molecular weight of 232.23 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate
PubChem CID87644418
Molecular FormulaC10H16O6
Molecular Weight232.23 g/mol
Exact Mass232.09
IUPAC Name[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](C)O
InChIInChI=1S/C10H16O6/c1-5(2)10(15)16-7(4-11)9(14)8(13)6(3)12/h4,6-9,12-14H,1H2,2-3H3/t6-,7+,8+,9-/m1/s1
InChIKeyRZEUICVQSURQKE-RYPBNFRJSA-N
XLogP-1.22
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.23
LogP ≤ 5-1.22
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

[(2R,3R,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] 2-methylprop-2-enoate
CID 87644621
[(2S,3R)-3,4-dihydroxy-1-oxobutan-2-yl] 2-methylprop-2-enoate
CID 87645185
[(2R,3R,4R)-3,4-dihydroxy-1-oxopentan-2-yl] acetate
CID 141317796
propan-2-yl 2-methylprop-2-enoate
CID 146421311
[(2R,3S,4R,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] hypoiodite
CID 87208483
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
[(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] 2-oxopropanoate
CID 22823528
(1-hydroxy-2-methylpropyl) 2-methylprop-2-enoate
CID 54304297
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
benzene;propan-2-yl 2-methylprop-2-enoate
CID 174524984
1-acetyloxyethyl 2-methylprop-2-enoate
CID 18517368
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate (CID 87644418) is [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H](C=O)[C@@H](O)[C@@H](O)[C@@H](C)O.
What is the InChIKey of [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate?
The InChIKey is RZEUICVQSURQKE-RYPBNFRJSA-N. The full InChI is InChI=1S/C10H16O6/c1-5(2)10(15)16-7(4-11)9(14)8(13)6(3)12/h4,6-9,12-14H,1H2,2-3H3/t6-,7+,8+,9-/m1/s1.
What are the key properties of [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate?
[(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate has a molecular weight of 232.23 g/mol, XLogP of -1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3,4,5-trihydroxy-1-oxohexan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 87644418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).