5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol

C12H24O5 — CID 153365064

IUPAC5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol
SMILESC=CCC1OC(O)CCC1OC.CC(C)(O)O
InChIInChI=1S/C9H16O3.C3H8O2/c1-3-4-8-7(11-2)5-6-9(10)12-8;1-3(2,4)5/h3,7-10H,1,4-6H2,2H3;4-5H,1-2H3
InChIKeyXWLWUDXSDWENNH-UHFFFAOYSA-N
MW248.32 g/mol
LogP0.78
Rot. Bonds3

About 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol

5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol (PubChem CID 153365064) has the molecular formula C12H24O5 and a molecular weight of 248.32 g/mol. Its IUPAC name is 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol.

Molecular Properties

Compound Name5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol
PubChem CID153365064
Molecular FormulaC12H24O5
Molecular Weight248.32 g/mol
Exact Mass248.16
IUPAC Name5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol
SMILESC=CCC1OC(O)CCC1OC.CC(C)(O)O
InChIInChI=1S/C9H16O3.C3H8O2/c1-3-4-8-7(11-2)5-6-9(10)12-8;1-3(2,4)5/h3,7-10H,1,4-6H2,2H3;4-5H,1-2H3
InChIKeyXWLWUDXSDWENNH-UHFFFAOYSA-N
XLogP0.78
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R,4S,5R,6R)-5-methoxy-6-prop-2-enyloxane-2,3,4-triol
CID 162462298
(2S,3R,6S,7R)-7-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-methoxy-2-prop-2-enyloxepan-3-ol
CID 146164177
3-tert-butyl-2-prop-2-enyloxolane
CID 15502844
(2S,5S)-5-ethenyloxolan-2-ol
CID 86339358
5-methoxy-6-phenyloxan-2-ol
CID 153365018
[(2S,3R,4S,5S)-5-acetyloxy-2-ethyl-4-methoxy-6-prop-2-enyloxan-3-yl] acetate
CID 101101985
(2R,3S,5R,6S)-3-methoxy-2-(methoxymethyl)-5-phenylmethoxy-6-prop-2-enyloxane
CID 11771197
[(2S,3R,4R,5R)-3-hydroxy-4-methyl-5-prop-2-enyloxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 134164468
4-ethenyl-2-methoxycyclohexan-1-ol
CID 118659560
2-tert-butyl-5-prop-2-enyloxolane
CID 15502848
(2S,3R)-2-prop-2-enyloxan-3-ol
CID 14917728
4-methoxy-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 14083777

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol?
The IUPAC name of 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol (CID 153365064) is 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol.
What is the SMILES notation for 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol?
The canonical SMILES for 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol is C=CCC1OC(O)CCC1OC.CC(C)(O)O.
What is the InChIKey of 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol?
The InChIKey is XWLWUDXSDWENNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3.C3H8O2/c1-3-4-8-7(11-2)5-6-9(10)12-8;1-3(2,4)5/h3,7-10H,1,4-6H2,2H3;4-5H,1-2H3.
What are the key properties of 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol?
5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol has a molecular weight of 248.32 g/mol, XLogP of 0.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-6-prop-2-enyloxan-2-ol;propane-2,2-diol is sourced from PubChem (CID 153365064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).