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

C13H16O9 — CID 11088372

IUPACmethyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)[C@H]1OC=C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16O9/c1-6(14)20-9-5-19-12(13(17)18-4)11(22-8(3)16)10(9)21-7(2)15/h5,10-12H,1-4H3/t10-,11+,12+/m1/s1
InChIKeyCYRDRVVCHQYGJF-WOPDTQHZSA-N
MW316.26 g/mol
LogP-0.17
Rot. Bonds4

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

methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate (PubChem CID 11088372) has the molecular formula C13H16O9 and a molecular weight of 316.26 g/mol. Its IUPAC name is methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
PubChem CID11088372
Molecular FormulaC13H16O9
Molecular Weight316.26 g/mol
Exact Mass316.08
IUPAC Namemethyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
SMILESCOC(=O)[C@H]1OC=C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H16O9/c1-6(14)20-9-5-19-12(13(17)18-4)11(22-8(3)16)10(9)21-7(2)15/h5,10-12H,1-4H3/t10-,11+,12+/m1/s1
InChIKeyCYRDRVVCHQYGJF-WOPDTQHZSA-N
XLogP-0.17
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

ST50405664
CID 2734748
3,4,5-Trimethoxy-6-methylideneoxan-2-one
CID 18721084
Methyl-3,4-di-O-acetyl-D-glucuronal
CID 71049463
methyl (2S,3S,4S,5R)-3,4,5-triacetyloxy-6-methylideneoxane-2-carboxylate
CID 164591644
3,4-Di-O-acetyl-D-glucuronal methyl ester
CID 8030593
Methyl 3,4-di-O-acetyl-2,6-anhydro-5-deoxy-L-arabino-hex-5-enonate
CID 71317102
methyl (2S,3R,4S)-3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
CID 71777459
methyl 3,4-diacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate
CID 77869541
methyl (2S,3S,4S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-3,4-dihydro-2H-pyran-2-carboxylate
CID 102453469

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
The IUPAC name of methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate (CID 11088372) is methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate.
What is the SMILES notation for methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
The canonical SMILES for methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate is COC(=O)[C@H]1OC=C(OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
The InChIKey is CYRDRVVCHQYGJF-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H16O9/c1-6(14)20-9-5-19-12(13(17)18-4)11(22-8(3)16)10(9)21-7(2)15/h5,10-12H,1-4H3/t10-,11+,12+/m1/s1.
What are the key properties of methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate?
methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate has a molecular weight of 316.26 g/mol, XLogP of -0.17, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S)-3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-carboxylate is sourced from PubChem (CID 11088372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).