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

C12H18O8 — CID 44607803

IUPAC[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C=C
InChIInChI=1S/C12H18O8/c1-3-9(15)19-5-7(13)11(17)12(18)8(14)6-20-10(16)4-2/h3-4,7-8,11-14,17-18H,1-2,5-6H2/t7-,8+,11-,12-/m1/s1
InChIKeyFKGNJSNSYBVIBL-IWXIMVSXSA-N
MW290.27 g/mol
LogP-2.11
Rot. Bonds9

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

[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate (PubChem CID 44607803) has the molecular formula C12H18O8 and a molecular weight of 290.27 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
PubChem CID44607803
Molecular FormulaC12H18O8
Molecular Weight290.27 g/mol
Exact Mass290.10
IUPAC Name[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
SMILESC=CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C=C
InChIInChI=1S/C12H18O8/c1-3-9(15)19-5-7(13)11(17)12(18)8(14)6-20-10(16)4-2/h3-4,7-8,11-14,17-18H,1-2,5-6H2/t7-,8+,11-,12-/m1/s1
InChIKeyFKGNJSNSYBVIBL-IWXIMVSXSA-N
XLogP-2.11
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.27
LogP ≤ 5-2.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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 [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
The IUPAC name of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate (CID 44607803) is [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate.
What is the SMILES notation for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
The canonical SMILES for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate is C=CC(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C=C.
What is the InChIKey of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
The InChIKey is FKGNJSNSYBVIBL-IWXIMVSXSA-N. The full InChI is InChI=1S/C12H18O8/c1-3-9(15)19-5-7(13)11(17)12(18)8(14)6-20-10(16)4-2/h3-4,7-8,11-14,17-18H,1-2,5-6H2/t7-,8+,11-,12-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
[(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate has a molecular weight of 290.27 g/mol, XLogP of -2.11, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-2,3,4,5-tetrahydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate is sourced from PubChem (CID 44607803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).