methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate

C10H14O5 — CID 134423968

IUPACmethyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=COC(COC(C)=O)CC1
InChIInChI=1S/C10H14O5/c1-7(11)14-6-9-4-3-8(5-15-9)10(12)13-2/h5,9H,3-4,6H2,1-2H3
InChIKeyLHQGJWRCJBDMLF-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.79
Rot. Bonds3

About methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate

methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate (PubChem CID 134423968) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
PubChem CID134423968
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=COC(COC(C)=O)CC1
InChIInChI=1S/C10H14O5/c1-7(11)14-6-9-4-3-8(5-15-9)10(12)13-2/h5,9H,3-4,6H2,1-2H3
InChIKeyLHQGJWRCJBDMLF-UHFFFAOYSA-N
XLogP0.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate (CID 134423968) is methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=COC(COC(C)=O)CC1.
What is the InChIKey of methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
The InChIKey is LHQGJWRCJBDMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O5/c1-7(11)14-6-9-4-3-8(5-15-9)10(12)13-2/h5,9H,3-4,6H2,1-2H3.
What are the key properties of methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate?
methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate has a molecular weight of 214.22 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(acetyloxymethyl)-3,4-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 134423968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).