2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate

C11H20O7 — CID 141180344

IUPAC2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C11H20O7/c1-3-6(2)11(17)18-5-8(14)10(16)9(15)7(13)4-12/h3,7-10,12-16H,4-5H2,1-2H3
InChIKeyNCHDPKSUSOVAIW-UHFFFAOYSA-N
MW264.27 g/mol
LogP-2.07
Rot. Bonds7

About 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate

2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate (PubChem CID 141180344) has the molecular formula C11H20O7 and a molecular weight of 264.27 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
PubChem CID141180344
Molecular FormulaC11H20O7
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Name2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)OCC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C11H20O7/c1-3-6(2)11(17)18-5-8(14)10(16)9(15)7(13)4-12/h3,7-10,12-16H,4-5H2,1-2H3
InChIKeyNCHDPKSUSOVAIW-UHFFFAOYSA-N
XLogP-2.07
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 5-2.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[2,3,4,5-tetrahydroxy-6-(2,3,4,5,6-pentahydroxyhexoxymethoxy)hexyl] acetate
CID 123514197
(3-hydroxy-2-methylpentyl) 2-methylbut-2-enoate
CID 57255254
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] 2-hydroxypropanoate
CID 54017889
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
hydroxymethyl (E)-2-methylbut-2-enoate
CID 87487357
[(2R,3S,4S,5S)-6-acetyloxy-2,3,4,5-tetrahydroxyhexyl] acetate
CID 102116245
acetic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 155668282
2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 158552772

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate (CID 141180344) is 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate is CC=C(C)C(=O)OCC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate?
The InChIKey is NCHDPKSUSOVAIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O7/c1-3-6(2)11(17)18-5-8(14)10(16)9(15)7(13)4-12/h3,7-10,12-16H,4-5H2,1-2H3.
What are the key properties of 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate?
2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate has a molecular weight of 264.27 g/mol, XLogP of -2.07, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate is sourced from PubChem (CID 141180344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).