[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate

C9H16O7 — CID 54377750

IUPAC[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
SMILESC=CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-2-7(13)16-4-6(12)9(15)8(14)5(11)3-10/h2,5-6,8-12,14-15H,1,3-4H2/t5-,6+,8-,9-/m1/s1
InChIKeyUXTCOQLYVWVMMO-HSLWUYEYSA-N
MW236.22 g/mol
LogP-2.85
Rot. Bonds7

About [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate (PubChem CID 54377750) has the molecular formula C9H16O7 and a molecular weight of 236.22 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
PubChem CID54377750
Molecular FormulaC9H16O7
Molecular Weight236.22 g/mol
Exact Mass236.09
IUPAC Name[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
SMILESC=CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O7/c1-2-7(13)16-4-6(12)9(15)8(14)5(11)3-10/h2,5-6,8-12,14-15H,1,3-4H2/t5-,6+,8-,9-/m1/s1
InChIKeyUXTCOQLYVWVMMO-HSLWUYEYSA-N
XLogP-2.85
TPSA127.45 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 5-2.85
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

[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
CID 118535897
(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol;bis(prop-2-enoic acid)
CID 175773611
[(2S,3R,4S,5R)-2,3,4,5,6-pentahydroxyhexyl] acetate
CID 54465409
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate
CID 90401514
magnesium;hydride;[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] hydrogen carbonate
CID 173053155
[(3R,4R)-3,4,5-trihydroxy-2-oxopentyl] prop-2-enoate
CID 87644162
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
2,3,4,5,6-pentahydroxyhexyl 2-methylbut-2-enoate
CID 141180344
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
[(2S,3S,4S,5S)-2,3,4,5,6-pentahydroxyhexyl] 3-hydroxybutanoate
CID 166926018

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate?
The IUPAC name of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate (CID 54377750) is [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate.
What is the SMILES notation for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate?
The canonical SMILES for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate is C=CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate?
The InChIKey is UXTCOQLYVWVMMO-HSLWUYEYSA-N. The full InChI is InChI=1S/C9H16O7/c1-2-7(13)16-4-6(12)9(15)8(14)5(11)3-10/h2,5-6,8-12,14-15H,1,3-4H2/t5-,6+,8-,9-/m1/s1.
What are the key properties of [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate?
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate has a molecular weight of 236.22 g/mol, XLogP of -2.85, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate is sourced from PubChem (CID 54377750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).