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

C8H14O6 — CID 87393556

IUPAC[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate
SMILESC=CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H14O6/c1-2-7(12)14-4-6(11)8(13)5(10)3-9/h2,5-6,8-11,13H,1,3-4H2/t5-,6+,8+/m1/s1
InChIKeyKULVDYSXKPYRGX-CHKWXVPMSA-N
MW206.19 g/mol
LogP-2.21
Rot. Bonds6

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

[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate (PubChem CID 87393556) has the molecular formula C8H14O6 and a molecular weight of 206.19 g/mol. Its IUPAC name is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate.

Molecular Properties

Compound Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate
PubChem CID87393556
Molecular FormulaC8H14O6
Molecular Weight206.19 g/mol
Exact Mass206.08
IUPAC Name[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate
SMILESC=CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO
InChIInChI=1S/C8H14O6/c1-2-7(12)14-4-6(11)8(13)5(10)3-9/h2,5-6,8-11,13H,1,3-4H2/t5-,6+,8+/m1/s1
InChIKeyKULVDYSXKPYRGX-CHKWXVPMSA-N
XLogP-2.21
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.19
LogP ≤ 5-2.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10313205
CID 10313205
CID 44607803
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CID 53783416
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CID 67301788
CID 67301788
CID 88492391
CID 88492391
CID 129772356
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CID 129858781
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CID 21267645
CID 21267645

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate?
The IUPAC name of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate (CID 87393556) is [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate.
What is the SMILES notation for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate?
The canonical SMILES for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate is C=CC(=O)OC[C@H](O)[C@@H](O)[C@H](O)CO.
What is the InChIKey of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate?
The InChIKey is KULVDYSXKPYRGX-CHKWXVPMSA-N. The full InChI is InChI=1S/C8H14O6/c1-2-7(12)14-4-6(11)8(13)5(10)3-9/h2,5-6,8-11,13H,1,3-4H2/t5-,6+,8+/m1/s1.
What are the key properties of [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate?
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate has a molecular weight of 206.19 g/mol, XLogP of -2.21, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] prop-2-enoate is sourced from PubChem (CID 87393556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).