diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate

C13H20O5 — CID 10563020

IUPACdiethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=CCO[C@H]1C
InChIInChI=1S/C13H20O5/c1-4-16-12(14)11(13(15)17-5-2)10-7-6-8-18-9(10)3/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+/m0/s1
InChIKeyRBMKOFDKELQGIF-VHSXEESVSA-N
MW256.30 g/mol
LogP1.32
Rot. Bonds5

About diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate

diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate (PubChem CID 10563020) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate
PubChem CID10563020
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namediethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@@H]1C=CCO[C@H]1C
InChIInChI=1S/C13H20O5/c1-4-16-12(14)11(13(15)17-5-2)10-7-6-8-18-9(10)3/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+/m0/s1
InChIKeyRBMKOFDKELQGIF-VHSXEESVSA-N
XLogP1.32
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate?
The IUPAC name of diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate (CID 10563020) is diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate.
What is the SMILES notation for diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate?
The canonical SMILES for diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@@H]1C=CCO[C@H]1C.
What is the InChIKey of diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate?
The InChIKey is RBMKOFDKELQGIF-VHSXEESVSA-N. The full InChI is InChI=1S/C13H20O5/c1-4-16-12(14)11(13(15)17-5-2)10-7-6-8-18-9(10)3/h6-7,9-11H,4-5,8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate?
diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate has a molecular weight of 256.30 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(2S,3S)-2-methyl-3,6-dihydro-2H-pyran-3-yl]propanedioate is sourced from PubChem (CID 10563020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).