2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid

C14H20O7 — CID 135014644

IUPAC2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid
SMILESCC(=O)OC[C@H]1OC(C(C)(C)C(=O)O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O7/c1-8(15)19-7-11-10(20-9(2)16)5-6-12(21-11)14(3,4)13(17)18/h5-6,10-12H,7H2,1-4H3,(H,17,18)/t10-,11+,12?/m0/s1
InChIKeyLMQDKTALGDAZDT-WIKAKEFZSA-N
MW300.31 g/mol
LogP0.92
Rot. Bonds5

About 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid

2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid (PubChem CID 135014644) has the molecular formula C14H20O7 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid
PubChem CID135014644
Molecular FormulaC14H20O7
Molecular Weight300.31 g/mol
Exact Mass300.12
IUPAC Name2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid
SMILESCC(=O)OC[C@H]1OC(C(C)(C)C(=O)O)C=C[C@@H]1OC(C)=O
InChIInChI=1S/C14H20O7/c1-8(15)19-7-11-10(20-9(2)16)5-6-12(21-11)14(3,4)13(17)18/h5-6,10-12H,7H2,1-4H3,(H,17,18)/t10-,11+,12?/m0/s1
InChIKeyLMQDKTALGDAZDT-WIKAKEFZSA-N
XLogP0.92
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid (CID 135014644) is 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid is CC(=O)OC[C@H]1OC(C(C)(C)C(=O)O)C=C[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid?
The InChIKey is LMQDKTALGDAZDT-WIKAKEFZSA-N. The full InChI is InChI=1S/C14H20O7/c1-8(15)19-7-11-10(20-9(2)16)5-6-12(21-11)14(3,4)13(17)18/h5-6,10-12H,7H2,1-4H3,(H,17,18)/t10-,11+,12?/m0/s1.
What are the key properties of 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid?
2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid has a molecular weight of 300.31 g/mol, XLogP of 0.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-acetyloxy-2-(acetyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]-2-methylpropanoic acid is sourced from PubChem (CID 135014644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).