(7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate

C16H22O8 — CID 57124641

IUPAC(7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate
SMILESCC(=O)OC1C=CC(OC(C)=O)C(OC(C)=O)CC(=O)OC(C)C1
InChIInChI=1S/C16H22O8/c1-9-7-13(22-10(2)17)5-6-14(23-11(3)18)15(24-12(4)19)8-16(20)21-9/h5-6,9,13-15H,7-8H2,1-4H3
InChIKeyNMFHCBJHTUULQA-UHFFFAOYSA-N
MW342.34 g/mol
LogP1.06
Rot. Bonds3

About (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate

(7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate (PubChem CID 57124641) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate.

Molecular Properties

Compound Name(7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate
PubChem CID57124641
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate
SMILESCC(=O)OC1C=CC(OC(C)=O)C(OC(C)=O)CC(=O)OC(C)C1
InChIInChI=1S/C16H22O8/c1-9-7-13(22-10(2)17)5-6-14(23-11(3)18)15(24-12(4)19)8-16(20)21-9/h5-6,9,13-15H,7-8H2,1-4H3
InChIKeyNMFHCBJHTUULQA-UHFFFAOYSA-N
XLogP1.06
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate?
The IUPAC name of (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate (CID 57124641) is (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate.
What is the SMILES notation for (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate?
The canonical SMILES for (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate is CC(=O)OC1C=CC(OC(C)=O)C(OC(C)=O)CC(=O)OC(C)C1.
What is the InChIKey of (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate?
The InChIKey is NMFHCBJHTUULQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O8/c1-9-7-13(22-10(2)17)5-6-14(23-11(3)18)15(24-12(4)19)8-16(20)21-9/h5-6,9,13-15H,7-8H2,1-4H3.
What are the key properties of (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate?
(7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate has a molecular weight of 342.34 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-diacetyloxy-2-methyl-10-oxo-2,3,4,7,8,9-hexahydrooxecin-4-yl) acetate is sourced from PubChem (CID 57124641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).