1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate

C15H20O9 — CID 154463299

IUPAC1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)OC(=O)C1=CCCCO1
InChIInChI=1S/C15H20O9/c1-9(16)21-8-13(22-10(2)17)15(23-11(3)18)24-14(19)12-6-4-5-7-20-12/h6,13,15H,4-5,7-8H2,1-3H3
InChIKeyXVBJTDVANBPSGQ-UHFFFAOYSA-N
MW344.32 g/mol
LogP0.61
Rot. Bonds7

About 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate

1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate (PubChem CID 154463299) has the molecular formula C15H20O9 and a molecular weight of 344.32 g/mol. Its IUPAC name is 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate.

Molecular Properties

Compound Name1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate
PubChem CID154463299
Molecular FormulaC15H20O9
Molecular Weight344.32 g/mol
Exact Mass344.11
IUPAC Name1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)OC(=O)C1=CCCCO1
InChIInChI=1S/C15H20O9/c1-9(16)21-8-13(22-10(2)17)15(23-11(3)18)24-14(19)12-6-4-5-7-20-12/h6,13,15H,4-5,7-8H2,1-3H3
InChIKeyXVBJTDVANBPSGQ-UHFFFAOYSA-N
XLogP0.61
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate?
The IUPAC name of 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate (CID 154463299) is 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate.
What is the SMILES notation for 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate?
The canonical SMILES for 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)OC(=O)C1=CCCCO1.
What is the InChIKey of 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate?
The InChIKey is XVBJTDVANBPSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O9/c1-9(16)21-8-13(22-10(2)17)15(23-11(3)18)24-14(19)12-6-4-5-7-20-12/h6,13,15H,4-5,7-8H2,1-3H3.
What are the key properties of 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate?
1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate has a molecular weight of 344.32 g/mol, XLogP of 0.61, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-triacetyloxypropyl 3,4-dihydro-2H-pyran-6-carboxylate is sourced from PubChem (CID 154463299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).