(3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate

C14H18O9 — CID 581043

IUPAC(3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h6,11,13-14H,5H2,1-4H3
InChIKeyCSRHQVSHQIAMPP-UHFFFAOYSA-N
MW330.29 g/mol
LogP0.22
Rot. Bonds5

About (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate

(3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate (PubChem CID 581043) has the molecular formula C14H18O9 and a molecular weight of 330.29 g/mol. Its IUPAC name is (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate.

Molecular Properties

Compound Name(3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate
PubChem CID581043
Molecular FormulaC14H18O9
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name(3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate
SMILESCC(=O)OCC1OC=C(OC(C)=O)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C14H18O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h6,11,13-14H,5H2,1-4H3
InChIKeyCSRHQVSHQIAMPP-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 (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The IUPAC name of (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate (CID 581043) is (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate.
What is the SMILES notation for (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The canonical SMILES for (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate is CC(=O)OCC1OC=C(OC(C)=O)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
The InChIKey is CSRHQVSHQIAMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O9/c1-7(15)19-5-11-13(22-9(3)17)14(23-10(4)18)12(6-20-11)21-8(2)16/h6,11,13-14H,5H2,1-4H3.
What are the key properties of (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate?
(3,4,5-triacetyloxy-3,4-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 (3,4,5-triacetyloxy-3,4-dihydro-2H-pyran-2-yl)methyl acetate is sourced from PubChem (CID 581043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).