methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate

C13H22O5 — CID 11276916

IUPACmethyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)(C)C)C[C@@](C)(OC)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)17-9-7-10(11(14)15-5)18-13(4,8-9)16-6/h7,9H,8H2,1-6H3/t9-,13-/m0/s1
InChIKeyAXGQGVHSAPSAKT-ZANVPECISA-N
MW258.31 g/mol
LogP2.01
Rot. Bonds3

About methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate

methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate (PubChem CID 11276916) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate
PubChem CID11276916
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Namemethyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate
SMILESCOC(=O)C1=C[C@H](OC(C)(C)C)C[C@@](C)(OC)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)17-9-7-10(11(14)15-5)18-13(4,8-9)16-6/h7,9H,8H2,1-6H3/t9-,13-/m0/s1
InChIKeyAXGQGVHSAPSAKT-ZANVPECISA-N
XLogP2.01
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate?
The IUPAC name of methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate (CID 11276916) is methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate.
What is the SMILES notation for methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate?
The canonical SMILES for methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate is COC(=O)C1=C[C@H](OC(C)(C)C)C[C@@](C)(OC)O1.
What is the InChIKey of methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate?
The InChIKey is AXGQGVHSAPSAKT-ZANVPECISA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)17-9-7-10(11(14)15-5)18-13(4,8-9)16-6/h7,9H,8H2,1-6H3/t9-,13-/m0/s1.
What are the key properties of methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate?
methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate has a molecular weight of 258.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-2-methoxy-2-methyl-4-[(2-methylpropan-2-yl)oxy]-3,4-dihydropyran-6-carboxylate is sourced from PubChem (CID 11276916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).