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

C9H16O6 — CID 140797918

IUPAC[(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCCC(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O6/c1-2-8(13)15-4-3-6(11)9(14)7(12)5-10/h2,6-7,9-12,14H,1,3-5H2/t6?,7-,9+/m1/s1
InChIKeyKYWHGKWEZLJOQA-HEWOVZETSA-N
MW220.22 g/mol
LogP-1.82
Rot. Bonds7

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

[(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate (PubChem CID 140797918) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate.

Molecular Properties

Compound Name[(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate
PubChem CID140797918
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Name[(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCCC(O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C9H16O6/c1-2-8(13)15-4-3-6(11)9(14)7(12)5-10/h2,6-7,9-12,14H,1,3-5H2/t6?,7-,9+/m1/s1
InChIKeyKYWHGKWEZLJOQA-HEWOVZETSA-N
XLogP-1.82
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-1.82
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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Frequently Asked Questions

What is the IUPAC name of [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate?
The IUPAC name of [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate (CID 140797918) is [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate.
What is the SMILES notation for [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate?
The canonical SMILES for [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate is C=CC(=O)OCCC(O)[C@H](O)[C@H](O)CO.
What is the InChIKey of [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate?
The InChIKey is KYWHGKWEZLJOQA-HEWOVZETSA-N. The full InChI is InChI=1S/C9H16O6/c1-2-8(13)15-4-3-6(11)9(14)7(12)5-10/h2,6-7,9-12,14H,1,3-5H2/t6?,7-,9+/m1/s1.
What are the key properties of [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate?
[(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate has a molecular weight of 220.22 g/mol, XLogP of -1.82, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R)-3,4,5,6-tetrahydroxyhexyl] prop-2-enoate is sourced from PubChem (CID 140797918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).