methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate

C15H20O9 — CID 90352930

IUPACmethyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C15H20O9/c1-8(16)21-7-13(23-10(3)18)14-11(22-9(2)17)5-6-12(24-14)15(19)20-4/h6,11,13-14H,5,7H2,1-4H3/t11-,13-,14?/m1/s1
InChIKeyHYISMJCOZLGRCK-AYBZEELNSA-N
MW344.32 g/mol
LogP0.26
Rot. Bonds6

About methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate

methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 90352930) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID90352930
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Namemethyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=CC[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1
InChIInChI=1S/C15H20O9/c1-8(16)21-7-13(23-10(3)18)14-11(22-9(2)17)5-6-12(24-14)15(19)20-4/h6,11,13-14H,5,7H2,1-4H3/t11-,13-,14?/m1/s1
InChIKeyHYISMJCOZLGRCK-AYBZEELNSA-N
XLogP0.26
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate (CID 90352930) is methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=CC[C@@H](OC(C)=O)C([C@@H](COC(C)=O)OC(C)=O)O1.
What is the InChIKey of methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is HYISMJCOZLGRCK-AYBZEELNSA-N. The full InChI is InChI=1S/C15H20O9/c1-8(16)21-7-13(23-10(3)18)14-11(22-9(2)17)5-6-12(24-14)15(19)20-4/h6,11,13-14H,5,7H2,1-4H3/t11-,13-,14?/m1/s1.
What are the key properties of methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 344.32 g/mol, XLogP of 0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-acetyloxy-2-[(1R)-1,2-diacetyloxyethyl]-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 90352930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).