methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate

C9H16O4 — CID 102124216

IUPACmethyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate
SMILESCC[C@@H]1CCC[C@](O)(C(=O)OC)O1
InChIInChI=1S/C9H16O4/c1-3-7-5-4-6-9(11,13-7)8(10)12-2/h7,11H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyUCWWQSHAUJALDQ-VXNVDRBHSA-N
MW188.22 g/mol
LogP0.83
Rot. Bonds2

About methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate

methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate (PubChem CID 102124216) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate
PubChem CID102124216
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate
SMILESCC[C@@H]1CCC[C@](O)(C(=O)OC)O1
InChIInChI=1S/C9H16O4/c1-3-7-5-4-6-9(11,13-7)8(10)12-2/h7,11H,3-6H2,1-2H3/t7-,9-/m1/s1
InChIKeyUCWWQSHAUJALDQ-VXNVDRBHSA-N
XLogP0.83
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Stearoyl lactylate
CID 22038
3-deoxy-alpha-D-manno-2-octulosonate
CID 21681234
2-Methoxytetradecanoic acid
CID 611552
Stearoyllactic acid
CID 86677
2-Methoxydecanoic acid
CID 549854
3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid
CID 445569
3-deoxy-D-glycero-beta-D-galacto-nonulosonic acid
CID 10869261
alpha-Acetoxyoctanoic acid
CID 22420039
Lauroyl lactylate
CID 9951058
Myristoyl lactylic acid
CID 54489487
3-deoxy-D-glycero-beta-D-galacto-nonulosonate
CID 23241229
Poly(oligo)(3-deoxyglycero-galacto-nonulosonate)
CID 197508

Frequently Asked Questions

What is the IUPAC name of methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate?
The IUPAC name of methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate (CID 102124216) is methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate.
What is the SMILES notation for methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate?
The canonical SMILES for methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate is CC[C@@H]1CCC[C@](O)(C(=O)OC)O1.
What is the InChIKey of methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate?
The InChIKey is UCWWQSHAUJALDQ-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H16O4/c1-3-7-5-4-6-9(11,13-7)8(10)12-2/h7,11H,3-6H2,1-2H3/t7-,9-/m1/s1.
What are the key properties of methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate?
methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,6R)-6-ethyl-2-hydroxyoxane-2-carboxylate is sourced from PubChem (CID 102124216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).