(3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

C14H18O9 — CID 566840

IUPAC(3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)=CC1OC(C)=O
InChIInChI=1S/C14H18O9/c1-7(15)19-6-13-11(20-8(2)16)5-12(21-9(3)17)14(23-13)22-10(4)18/h5,11,13-14H,6H2,1-4H3
InChIKeySSPYOUYEPYQDLN-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.22
Rot. Bonds5

About (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate

(3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 566840) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID566840
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name(3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)=CC1OC(C)=O
InChIInChI=1S/C14H18O9/c1-7(15)19-6-13-11(20-8(2)16)5-12(21-9(3)17)14(23-13)22-10(4)18/h5,11,13-14H,6H2,1-4H3
InChIKeySSPYOUYEPYQDLN-UHFFFAOYSA-N
XLogP0.22
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 50.22
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 (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate (CID 566840) is (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC(OC(C)=O)C(OC(C)=O)=CC1OC(C)=O.
What is the InChIKey of (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is SSPYOUYEPYQDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c1-7(15)19-6-13-11(20-8(2)16)5-12(21-9(3)17)14(23-13)22-10(4)18/h5,11,13-14H,6H2,1-4H3.
What are the key properties of (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate?
(3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate has a molecular weight of 330.29 g/mol, XLogP of 0.22, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5,6-triacetyloxy-3,6-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 566840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).