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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Related Compounds

(1R,5S,12R,13S,16R)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione
CID 6636553
(1R,6Z,8R,13Z,15R,16S,19S)-19-hydroxy-8,15-dimethyl-3,10,20-trioxabicyclo[14.3.1]icosa-6,13,17-triene-4,11-dione
CID 16758265
(1R,5S,12R,13S,16S)-16-hydroxy-5,12-dimethyl-3,7,17-trioxabicyclo[11.3.1]heptadeca-10,14-diene-4,8-dione
CID 16758285
methyl (Z,5R)-5-[(2R,3S,6R)-3-hydroxy-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-6-yl]hex-3-enoate
CID 16758353
(1R,6Z,8R,9S,14Z,16R,17S,20R)-20-hydroxy-9-methoxy-8,16-dimethyl-3,11,21-trioxabicyclo[15.3.1]henicosa-6,14,18-triene-4,12-dione
CID 16758252
2H-Pyran-2-one, 3-acetyl-3,4-dihydro-4-hydroxy-6-methyl-
CID 12334859
[(2S,3S,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134882491
[(2S,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928855
[(2R,3R,6S)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134928856
methyl 2-[(3S,6S)-3-hydroxy-3,6-dihydro-2H-pyran-6-yl]acetate
CID 134989366
[(2R,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995492
[(2S,3R,6R)-3-acetyl-6-prop-2-enyl-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 134995705

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).