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

C12H20O3 — CID 11148550

IUPACmethyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCCCC[C@H]1O[C@@H](C(=O)OC)C=C[C@@H]1C
InChIInChI=1S/C12H20O3/c1-4-5-6-10-9(2)7-8-11(15-10)12(13)14-3/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyJUXDKJXMEJKYLJ-HBNTYKKESA-N
MW212.29 g/mol
LogP2.31
Rot. Bonds4

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

methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate (PubChem CID 11148550) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
PubChem CID11148550
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Namemethyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate
SMILESCCCC[C@H]1O[C@@H](C(=O)OC)C=C[C@@H]1C
InChIInChI=1S/C12H20O3/c1-4-5-6-10-9(2)7-8-11(15-10)12(13)14-3/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m0/s1
InChIKeyJUXDKJXMEJKYLJ-HBNTYKKESA-N
XLogP2.31
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 52.31
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,3R)-3-octyloxirane-2-carboxylate
CID 134894079
(3-butyloxiran-2-yl)-trimethoxysilane
CID 57184930
dimethyl (4R,5R)-2-nonyl-1,3-dioxolane-4,5-dicarboxylate
CID 14992896
methyl 4-[(2R,3R)-3-butyloxiran-2-yl]benzoate
CID 134928063
methyl (2S,6S)-2-methyl-3,6-dihydro-2H-pyran-6-carboxylate
CID 131850418
dimethyl (1S,2R,3R)-3-butylcyclohex-4-ene-1,2-dicarboxylate
CID 117062089
methyl (2S,3S,6S)-3-methyl-2-[(E)-1-phenylprop-1-en-2-yl]-3,6-dihydro-2H-pyran-6-carboxylate
CID 15441280
methyl (2S,3R)-3-(heptylcarbamoyl)oxirane-2-carboxylate
CID 11817381
azane;2-[(2S,3S)-3-butyloxiran-2-yl]acetic acid
CID 174367225
(2S,3R)-2-butyl-3-(methoxymethyl)oxirane
CID 15326198
[(2R,3S,6R)-3-methyl-6-pentyl-3,6-dihydro-2H-pyran-2-yl] 2,2-dimethylpropanoate
CID 102298609
methyl (1S,3S,8aR)-1-pentyl-3,4,6,7,8,8a-hexahydro-1H-isochromene-3-carboxylate
CID 101185657

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate (CID 11148550) is methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate is CCCC[C@H]1O[C@@H](C(=O)OC)C=C[C@@H]1C.
What is the InChIKey of methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
The InChIKey is JUXDKJXMEJKYLJ-HBNTYKKESA-N. The full InChI is InChI=1S/C12H20O3/c1-4-5-6-10-9(2)7-8-11(15-10)12(13)14-3/h7-11H,4-6H2,1-3H3/t9-,10+,11+/m0/s1.
What are the key properties of methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate?
methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate has a molecular weight of 212.29 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S,6R)-2-butyl-3-methyl-3,6-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 11148550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).