methyl (3R)-oxane-3-carboxylate

C7H12O3 — CID 86306897

IUPACmethyl (3R)-oxane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCOC1
InChIInChI=1S/C7H12O3/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyRWQWURYBHIADGX-ZCFIWIBFSA-N
MW144.17 g/mol
LogP0.59
Rot. Bonds1

About methyl (3R)-oxane-3-carboxylate

methyl (3R)-oxane-3-carboxylate (PubChem CID 86306897) has the molecular formula C7H12O3 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl (3R)-oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-oxane-3-carboxylate
PubChem CID86306897
Molecular FormulaC7H12O3
Molecular Weight144.17 g/mol
Exact Mass144.08
IUPAC Namemethyl (3R)-oxane-3-carboxylate
SMILESCOC(=O)[C@@H]1CCCOC1
InChIInChI=1S/C7H12O3/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3/t6-/m1/s1
InChIKeyRWQWURYBHIADGX-ZCFIWIBFSA-N
XLogP0.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tetrahydro-3-methylpyran-2-one
CID 114426
Methyl 4-oxooxane-3-carboxylate
CID 14666555
Tetrahydro-2H-pyran-3-carboxylic Acid
CID 16767361
5-Methyl-tetrahydro-pyran-2-one
CID 10701806
Methyl oxane-3-carboxylate
CID 13082554
Tetrahydro-3-methyl-2H-pyran-3-carboxylic acid
CID 63015586
2H-Pyran-2-one, tetrahydro-3,5-dimethyl-
CID 544776
(3S,5R)-3,5-dimethyltetrahydro-2H-pyran-2-one
CID 642773
ethyl 3,4,5,6-tetrahydro-2-oxo-2H-pyran-3-carboxylate
CID 10261551
Tert-butyl 2-oxooxane-3-carboxylate
CID 10262184
(5R)-Tetrahydro-5-methyl-2H-pyran-2-one
CID 10931403
2H-Pyran-2-one, tetrahydro-5-methyl-, (5S)-
CID 11378467

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-oxane-3-carboxylate?
The IUPAC name of methyl (3R)-oxane-3-carboxylate (CID 86306897) is methyl (3R)-oxane-3-carboxylate.
What is the SMILES notation for methyl (3R)-oxane-3-carboxylate?
The canonical SMILES for methyl (3R)-oxane-3-carboxylate is COC(=O)[C@@H]1CCCOC1.
What is the InChIKey of methyl (3R)-oxane-3-carboxylate?
The InChIKey is RWQWURYBHIADGX-ZCFIWIBFSA-N. The full InChI is InChI=1S/C7H12O3/c1-9-7(8)6-3-2-4-10-5-6/h6H,2-5H2,1H3/t6-/m1/s1.
What are the key properties of methyl (3R)-oxane-3-carboxylate?
methyl (3R)-oxane-3-carboxylate has a molecular weight of 144.17 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-oxane-3-carboxylate is sourced from PubChem (CID 86306897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).