methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate

C15H20O9 — CID 89473184

IUPACmethyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(CCOC(C)=O)O1
InChIInChI=1S/C15H20O9/c1-8(16)21-6-5-11-14(23-10(3)18)12(22-9(2)17)7-13(24-11)15(19)20-4/h7,11-12,14H,5-6H2,1-4H3/t11?,12-,14+/m1/s1
InChIKeyFIQBNYXHTPGGHH-AOUZGSJDSA-N
MW344.32 g/mol
LogP0.26
Rot. Bonds6

About methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate

methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 89473184) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID89473184
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Namemethyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate
SMILESCOC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(CCOC(C)=O)O1
InChIInChI=1S/C15H20O9/c1-8(16)21-6-5-11-14(23-10(3)18)12(22-9(2)17)7-13(24-11)15(19)20-4/h7,11-12,14H,5-6H2,1-4H3/t11?,12-,14+/m1/s1
InChIKeyFIQBNYXHTPGGHH-AOUZGSJDSA-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 (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate (CID 89473184) is methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate is COC(=O)C1=C[C@@H](OC(C)=O)[C@@H](OC(C)=O)C(CCOC(C)=O)O1.
What is the InChIKey of methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is FIQBNYXHTPGGHH-AOUZGSJDSA-N. The full InChI is InChI=1S/C15H20O9/c1-8(16)21-6-5-11-14(23-10(3)18)12(22-9(2)17)7-13(24-11)15(19)20-4/h7,11-12,14H,5-6H2,1-4H3/t11?,12-,14+/m1/s1.
What are the key properties of methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate?
methyl (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-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 (3S,4R)-3,4-diacetyloxy-2-(2-acetyloxyethyl)-3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 89473184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).