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

C12H18O7 — CID 118535897

IUPAC[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCC[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C=C
InChIInChI=1S/C12H18O7/c1-3-10(15)18-6-5-8(13)12(17)9(14)7-19-11(16)4-2/h3-4,8-9,12-14,17H,1-2,5-7H2/t8-,9+,12+/m1/s1
InChIKeyBEKBISBBHFHDFD-PTRXPTGYSA-N
MW274.27 g/mol
LogP-1.08
Rot. Bonds9

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

[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate (PubChem CID 118535897) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate.

Molecular Properties

Compound Name[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
PubChem CID118535897
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate
SMILESC=CC(=O)OCC[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C=C
InChIInChI=1S/C12H18O7/c1-3-10(15)18-6-5-8(13)12(17)9(14)7-19-11(16)4-2/h3-4,8-9,12-14,17H,1-2,5-7H2/t8-,9+,12+/m1/s1
InChIKeyBEKBISBBHFHDFD-PTRXPTGYSA-N
XLogP-1.08
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate with MolForge

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Related Compounds

[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl] prop-2-enoate
CID 54377750
[(2R,3R)-2,3,4-trihydroxybutyl] prop-2-enoate
CID 87646128
(4-hydroxy-5-prop-2-enoyloxypentyl) prop-2-enoate
CID 19429008
(3-chloro-4-hydroxybutyl) prop-2-enoate
CID 88836729
2-prop-2-enoyloxyethyl prop-2-enoate;zinc
CID 88622091
(2-hydroxy-2-sulfanylethyl) prop-2-enoate
CID 150473785
2-hydroxy-3-prop-2-enoyloxypropanoic acid
CID 118523879
chlorosilane;3,3-dichloropropyl prop-2-enoate
CID 173094575
4,5-di(prop-2-enoyloxy)pentyl prop-2-enoate
CID 58231919
(3-bromo-2-hydroxypropyl) prop-2-enoate
CID 54425888
3-(2-prop-2-enoyloxyethyl)hexyl prop-2-enoate
CID 19016961
3,4-dichlorobutyl prop-2-enoate
CID 139672825

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
The IUPAC name of [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate (CID 118535897) is [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate.
What is the SMILES notation for [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
The canonical SMILES for [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate is C=CC(=O)OCC[C@@H](O)[C@H](O)[C@@H](O)COC(=O)C=C.
What is the InChIKey of [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
The InChIKey is BEKBISBBHFHDFD-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H18O7/c1-3-10(15)18-6-5-8(13)12(17)9(14)7-19-11(16)4-2/h3-4,8-9,12-14,17H,1-2,5-7H2/t8-,9+,12+/m1/s1.
What are the key properties of [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate?
[(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate has a molecular weight of 274.27 g/mol, XLogP of -1.08, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S)-3,4,5-trihydroxy-6-prop-2-enoyloxyhexyl] prop-2-enoate is sourced from PubChem (CID 118535897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).