dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate

C18H19NO6 — CID 139193683

IUPACdimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C#N)cc2)O[C@](C)(OC)C[C@H]1C(=O)OC
InChIInChI=1S/C18H19NO6/c1-18(24-4)9-13(16(20)22-2)14(17(21)23-3)15(25-18)12-7-5-11(10-19)6-8-12/h5-8,13H,9H2,1-4H3/t13-,18+/m1/s1
InChIKeyUDUDCXSQRFXPFL-ACJLOTCBSA-N
MW345.35 g/mol
LogP2.01
Rot. Bonds4

About dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate

dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate (PubChem CID 139193683) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate
PubChem CID139193683
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Namedimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate
SMILESCOC(=O)C1=C(c2ccc(C#N)cc2)O[C@](C)(OC)C[C@H]1C(=O)OC
InChIInChI=1S/C18H19NO6/c1-18(24-4)9-13(16(20)22-2)14(17(21)23-3)15(25-18)12-7-5-11(10-19)6-8-12/h5-8,13H,9H2,1-4H3/t13-,18+/m1/s1
InChIKeyUDUDCXSQRFXPFL-ACJLOTCBSA-N
XLogP2.01
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate?
The IUPAC name of dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate (CID 139193683) is dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate?
The canonical SMILES for dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate is COC(=O)C1=C(c2ccc(C#N)cc2)O[C@](C)(OC)C[C@H]1C(=O)OC.
What is the InChIKey of dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate?
The InChIKey is UDUDCXSQRFXPFL-ACJLOTCBSA-N. The full InChI is InChI=1S/C18H19NO6/c1-18(24-4)9-13(16(20)22-2)14(17(21)23-3)15(25-18)12-7-5-11(10-19)6-8-12/h5-8,13H,9H2,1-4H3/t13-,18+/m1/s1.
What are the key properties of dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate?
dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate has a molecular weight of 345.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4R)-6-(4-cyanophenyl)-2-methoxy-2-methyl-3,4-dihydropyran-4,5-dicarboxylate is sourced from PubChem (CID 139193683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).