methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate

C9H16O3 — CID 14417467

IUPACmethyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CCO[C@@H]1C
InChIInChI=1S/C9H16O3/c1-6-4-5-12-7(2)8(6)9(10)11-3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyLPMOYKYTUSMBIE-PRJMDXOYSA-N
MW172.22 g/mol
LogP1.22
Rot. Bonds1

About methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate

methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate (PubChem CID 14417467) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
PubChem CID14417467
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Namemethyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
SMILESCOC(=O)[C@H]1[C@H](C)CCO[C@@H]1C
InChIInChI=1S/C9H16O3/c1-6-4-5-12-7(2)8(6)9(10)11-3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1
InChIKeyLPMOYKYTUSMBIE-PRJMDXOYSA-N
XLogP1.22
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,3S)-3-methyloxolane-2-carboxylate
CID 131847229
methyl (1S,2R,5R)-2-hydroxy-5-methylcyclopentane-1-carboxylate
CID 131850108
methyl N-(2-methyloxolan-3-yl)carbamate
CID 115869605
(2,4-dimethyloxan-3-yl) acetate
CID 77431814
(1S,2R,3S)-2-methoxycarbonyl-3-methylcyclohexane-1-carboxylic acid
CID 10774396
dimethyl (1S,2S,3R,4S)-bicyclo[2.2.0]hexane-2,3-dicarboxylate
CID 94034772
1-methoxy-1-methyl-3-(2-methyloxolan-3-yl)urea
CID 130659298
methyl (1S,2R,5R)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carboxylate
CID 46899996
dimethyl 3-ethyl-6-methylcyclohexane-1,2-dicarboxylate
CID 151130651
methyl (1R,6R,7S)-2-oxabicyclo[4.1.0]heptane-7-carboxylate
CID 101004956
methyl (3R)-2-oxooxolane-3-carboxylate
CID 86310576
methyl N-methyl-N-(2-methyloxolan-3-yl)carbamate
CID 116657138

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate?
The IUPAC name of methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate (CID 14417467) is methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate.
What is the SMILES notation for methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate?
The canonical SMILES for methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate is COC(=O)[C@H]1[C@H](C)CCO[C@@H]1C.
What is the InChIKey of methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate?
The InChIKey is LPMOYKYTUSMBIE-PRJMDXOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6-4-5-12-7(2)8(6)9(10)11-3/h6-8H,4-5H2,1-3H3/t6-,7-,8+/m1/s1.
What are the key properties of methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate?
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate has a molecular weight of 172.22 g/mol, XLogP of 1.22, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate is sourced from PubChem (CID 14417467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).