methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate

C8H12O3 — CID 131850418

IUPACmethyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=CC[C@H](C)O1
InChIInChI=1S/C8H12O3/c1-6-4-3-5-7(11-6)8(9)10-2/h3,5-7H,4H2,1-2H3/t6-,7-/m0/s1
InChIKeyJJPDBYYISDTBEA-BQBZGAKWSA-N
MW156.18 g/mol
LogP0.89
Rot. Bonds1

About methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate

methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 131850418) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID131850418
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Namemethyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)[C@@H]1C=CC[C@H](C)O1
InChIInChI=1S/C8H12O3/c1-6-4-3-5-7(11-6)8(9)10-2/h3,5-7H,4H2,1-2H3/t6-,7-/m0/s1
InChIKeyJJPDBYYISDTBEA-BQBZGAKWSA-N
XLogP0.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (2R,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 11745085
methyl (2R,4R)-4-methyloxetane-2-carboxylate
CID 77068268
methyl (1S)-2-amino-6-methylcyclohex-3-ene-1-carboxylate
CID 67989273
methyl (1R,5S)-5-trimethylsilylcyclohex-3-ene-1-carboxylate
CID 134944041
methyl 6-ethyl-2-methylcyclohex-3-ene-1-carboxylate
CID 129216486
methyl (1R,3aR,4S,7aR)-1-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-2-benzofuran-4-carboxylate
CID 14043053
dimethyl (1S,2R,3S)-3-hydroxycyclohex-4-ene-1,2-dicarboxylate
CID 25224363
methyl (3R,4S,6R)-3,4-dihydroxy-6-methyloxane-2-carboxylate
CID 145108334
methyl (2R,5R)-2,5-dimethyloxolane-3-carboxylate
CID 121226767
methyl 2,5-dihydrothiophene-2-carboxylate
CID 13152937
dimethyl (1S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 11020143
dimethyl (1R,2S,3S,4R)-bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 98044884

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate (CID 131850418) is methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate is COC(=O)[C@@H]1C=CC[C@H](C)O1.
What is the InChIKey of methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JJPDBYYISDTBEA-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O3/c1-6-4-3-5-7(11-6)8(9)10-2/h3,5-7H,4H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 156.18 g/mol, XLogP of 0.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 131850418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).