methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate

C15H16O4 — CID 135006357

IUPACmethyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(=O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C15H16O4/c1-10-13(15(17)18-2)9-12(14(16)19-10)8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyWTSHKIFVHZPCJG-GFCCVEGCSA-N
MW260.29 g/mol
LogP2.24
Rot. Bonds3

About methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate

methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate (PubChem CID 135006357) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
PubChem CID135006357
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Namemethyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate
SMILESCOC(=O)C1=C(C)OC(=O)[C@H](Cc2ccccc2)C1
InChIInChI=1S/C15H16O4/c1-10-13(15(17)18-2)9-12(14(16)19-10)8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m1/s1
InChIKeyWTSHKIFVHZPCJG-GFCCVEGCSA-N
XLogP2.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The IUPAC name of methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate (CID 135006357) is methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate.
What is the SMILES notation for methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The canonical SMILES for methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate is COC(=O)C1=C(C)OC(=O)[C@H](Cc2ccccc2)C1.
What is the InChIKey of methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
The InChIKey is WTSHKIFVHZPCJG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H16O4/c1-10-13(15(17)18-2)9-12(14(16)19-10)8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3/t12-/m1/s1.
What are the key properties of methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate?
methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-benzyl-6-methyl-2-oxo-3,4-dihydropyran-5-carboxylate is sourced from PubChem (CID 135006357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).