ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate

C16H28O4S — CID 134923993

IUPACethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)[C@]1(C(C)OC(C)(C)C)CC(C)=C(C)CS1=O
InChIInChI=1S/C16H28O4S/c1-8-19-14(17)16(13(4)20-15(5,6)7)9-11(2)12(3)10-21(16)18/h13H,8-10H2,1-7H3/t13?,16-,21?/m1/s1
InChIKeyMXAKBNJVEGKLKL-PCIUKOCSSA-N
MW316.46 g/mol
LogP2.98
Rot. Bonds4

About ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate

ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134923993) has the molecular formula C16H28O4S and a molecular weight of 316.46 g/mol. Its IUPAC name is ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134923993
Molecular FormulaC16H28O4S
Molecular Weight316.46 g/mol
Exact Mass316.17
IUPAC Nameethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)[C@]1(C(C)OC(C)(C)C)CC(C)=C(C)CS1=O
InChIInChI=1S/C16H28O4S/c1-8-19-14(17)16(13(4)20-15(5,6)7)9-11(2)12(3)10-21(16)18/h13H,8-10H2,1-7H3/t13?,16-,21?/m1/s1
InChIKeyMXAKBNJVEGKLKL-PCIUKOCSSA-N
XLogP2.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate (CID 134923993) is ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)[C@]1(C(C)OC(C)(C)C)CC(C)=C(C)CS1=O.
What is the InChIKey of ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is MXAKBNJVEGKLKL-PCIUKOCSSA-N. The full InChI is InChI=1S/C16H28O4S/c1-8-19-14(17)16(13(4)20-15(5,6)7)9-11(2)12(3)10-21(16)18/h13H,8-10H2,1-7H3/t13?,16-,21?/m1/s1.
What are the key properties of ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate?
ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 316.46 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-3,4-dimethyl-6-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1-oxo-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134923993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).