[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate

C7H12O5 — CID 87646128

IUPAC[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O5/c1-2-7(11)12-4-6(10)5(9)3-8/h2,5-6,8-10H,1,3-4H2/t5-,6-/m1/s1
InChIKeyUAHIYCHYVBVWAV-PHDIDXHHSA-N
MW176.17 g/mol
LogP-1.57
Rot. Bonds5

About [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate

[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate (PubChem CID 87646128) has the molecular formula C7H12O5 and a molecular weight of 176.17 g/mol. Its IUPAC name is [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
PubChem CID87646128
Molecular FormulaC7H12O5
Molecular Weight176.17 g/mol
Exact Mass176.07
IUPAC Name[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O5/c1-2-7(11)12-4-6(10)5(9)3-8/h2,5-6,8-10H,1,3-4H2/t5-,6-/m1/s1
InChIKeyUAHIYCHYVBVWAV-PHDIDXHHSA-N
XLogP-1.57
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 5-1.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
[(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
[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
CID 118535897
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
(2S,3R)-butane-1,2,3,4-tetrol;hexakis(prop-2-enoic acid)
CID 173101486
2,2-bis(sulfanyl)ethyl prop-2-enoate
CID 150173166
[2-hydroxy-3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoyloxypropoxy)propoxy]propyl] prop-2-enoate;methane
CID 158073431
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(2-hydroxy-3-sulfanylpropyl) prop-2-enoate
CID 90160037
ethane-1,2-diol;prop-2-enoyloxymethyl prop-2-enoate
CID 138520908

Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate?
The IUPAC name of [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate (CID 87646128) is [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate.
What is the SMILES notation for [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate?
The canonical SMILES for [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate is C=CC(=O)OC[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate?
The InChIKey is UAHIYCHYVBVWAV-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H12O5/c1-2-7(11)12-4-6(10)5(9)3-8/h2,5-6,8-10H,1,3-4H2/t5-,6-/m1/s1.
What are the key properties of [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate?
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate has a molecular weight of 176.17 g/mol, XLogP of -1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate is sourced from PubChem (CID 87646128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).