methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate

C10H14O5 — CID 10965868

IUPACmethyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CO1
InChIInChI=1S/C10H14O5/c1-6(11)9(10(13)14-2)8-4-3-7(12)5-15-8/h3-4,7-9,12H,5H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyFNLDIMAUOVVVDL-ZAZKALAHSA-N
MW214.22 g/mol
LogP-0.32
Rot. Bonds3

About methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate

methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate (PubChem CID 10965868) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate
PubChem CID10965868
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Namemethyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CO1
InChIInChI=1S/C10H14O5/c1-6(11)9(10(13)14-2)8-4-3-7(12)5-15-8/h3-4,7-9,12H,5H2,1-2H3/t7-,8-,9?/m1/s1
InChIKeyFNLDIMAUOVVVDL-ZAZKALAHSA-N
XLogP-0.32
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 51
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 methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate (CID 10965868) is methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate is COC(=O)C(C(C)=O)[C@H]1C=C[C@@H](O)CO1.
What is the InChIKey of methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate?
The InChIKey is FNLDIMAUOVVVDL-ZAZKALAHSA-N. The full InChI is InChI=1S/C10H14O5/c1-6(11)9(10(13)14-2)8-4-3-7(12)5-15-8/h3-4,7-9,12H,5H2,1-2H3/t7-,8-,9?/m1/s1.
What are the key properties of methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate?
methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate has a molecular weight of 214.22 g/mol, XLogP of -0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,6R)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]-3-oxobutanoate is sourced from PubChem (CID 10965868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).