(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol

C9H18O3 — CID 59046301

IUPAC(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
SMILESCCC1O[C@@H](C)C(O)[C@@H](O)[C@H]1C
InChIInChI=1S/C9H18O3/c1-4-7-5(2)8(10)9(11)6(3)12-7/h5-11H,4H2,1-3H3/t5-,6-,7?,8-,9?/m0/s1
InChIKeyAZYTTWJPFAAKPU-NUPYAZKJSA-N
MW174.24 g/mol
LogP0.54
Rot. Bonds1

About (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol

(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol (PubChem CID 59046301) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol.

Molecular Properties

Compound Name(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
PubChem CID59046301
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol
SMILESCCC1O[C@@H](C)C(O)[C@@H](O)[C@H]1C
InChIInChI=1S/C9H18O3/c1-4-7-5(2)8(10)9(11)6(3)12-7/h5-11H,4H2,1-3H3/t5-,6-,7?,8-,9?/m0/s1
InChIKeyAZYTTWJPFAAKPU-NUPYAZKJSA-N
XLogP0.54
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S)-6-ethyl-2,5-dimethyloxane-3,4-diol
CID 142172464
(2R,3S,4R,5S)-2-ethyl-5-methyloxolane-3,4-diol
CID 59834182
(2R,4S,5S)-2-ethyl-5-methyloxolane-3,4-diol
CID 59996451
5-ethyl-4-methyloxolane-2,3-diol
CID 21338247
(2R,3S,4S,5R,6R)-2-ethyl-4,5,6-trimethyloxan-3-ol
CID 163662834
CID 58870598
CID 58870598
(2S,3S)-2-ethyl-3,4,5-trimethyloxolane
CID 59088156
(2S,3R,4S,5S,6R)-2-ethyl-3,4,5,6-tetramethyloxane
CID 59944457
(3S,4R,6S)-2-ethyl-3,4,5,6-tetramethyloxane
CID 91273556
(3S,6S)-2-ethyl-3,4,5,6-tetramethyloxane
CID 91456258
(3R,4S,6S)-2-ethyl-3,4,5,6-tetramethyloxane
CID 90919001
(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol
CID 90365468

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol?
The IUPAC name of (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol (CID 59046301) is (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol.
What is the SMILES notation for (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol?
The canonical SMILES for (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol is CCC1O[C@@H](C)C(O)[C@@H](O)[C@H]1C.
What is the InChIKey of (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol?
The InChIKey is AZYTTWJPFAAKPU-NUPYAZKJSA-N. The full InChI is InChI=1S/C9H18O3/c1-4-7-5(2)8(10)9(11)6(3)12-7/h5-11H,4H2,1-3H3/t5-,6-,7?,8-,9?/m0/s1.
What are the key properties of (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol?
(2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol has a molecular weight of 174.24 g/mol, XLogP of 0.54, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-6-ethyl-2,5-dimethyloxane-3,4-diol is sourced from PubChem (CID 59046301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).