[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol

C9H18O4 — CID 59992924

IUPAC[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol
SMILESCCOC(C[C@@H]1OC1CO)OCC
InChIInChI=1S/C9H18O4/c1-3-11-9(12-4-2)5-7-8(6-10)13-7/h7-10H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyCJKKQLDFHOEESH-JAMMHHFISA-N
MW190.24 g/mol
LogP0.54
Rot. Bonds7

About [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol

[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol (PubChem CID 59992924) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol.

Molecular Properties

Compound Name[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol
PubChem CID59992924
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol
SMILESCCOC(C[C@@H]1OC1CO)OCC
InChIInChI=1S/C9H18O4/c1-3-11-9(12-4-2)5-7-8(6-10)13-7/h7-10H,3-6H2,1-2H3/t7-,8?/m0/s1
InChIKeyCJKKQLDFHOEESH-JAMMHHFISA-N
XLogP0.54
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2,2-diethoxyethyl)oxiran-2-yl]methanol;(E)-5,5-diethoxypent-2-en-1-ol
CID 158250745
1-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 18506451
1-chloro-3-[3-(hydroxymethyl)oxiran-2-yl]propan-2-ol
CID 90738943
1,1-diethoxyethane;(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118873055
(2R,4R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89053522
(2R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89021671
(2S,3S,4S,5R)-2-(ethoxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44538123
(E)-5,5-diethoxypent-2-en-1-ol
CID 12533995
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
[(2R,3R,4R,5R)-5-(hydroxymethyl)-3,4-dimethoxyoxolan-2-yl]methanol
CID 102375568
[3-(2-octoxy-3-phenylpropyl)oxiran-2-yl]methanol
CID 15504577
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol?
The IUPAC name of [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol (CID 59992924) is [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol.
What is the SMILES notation for [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol?
The canonical SMILES for [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol is CCOC(C[C@@H]1OC1CO)OCC.
What is the InChIKey of [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol?
The InChIKey is CJKKQLDFHOEESH-JAMMHHFISA-N. The full InChI is InChI=1S/C9H18O4/c1-3-11-9(12-4-2)5-7-8(6-10)13-7/h7-10H,3-6H2,1-2H3/t7-,8?/m0/s1.
What are the key properties of [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol?
[(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol has a molecular weight of 190.24 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2,2-diethoxyethyl)oxiran-2-yl]methanol is sourced from PubChem (CID 59992924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).