4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

C16H28O5 — CID 57271045

IUPAC4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCOC1C=CC(OCC)C(OCC)CC(=O)OC(C)C1
InChIInChI=1S/C16H28O5/c1-5-18-13-8-9-14(19-6-2)15(20-7-3)11-16(17)21-12(4)10-13/h8-9,12-15H,5-7,10-11H2,1-4H3
InChIKeyDLNWPPADKCTXBN-UHFFFAOYSA-N
MW300.40 g/mol
LogP2.48
Rot. Bonds6

About 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one

4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (PubChem CID 57271045) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.

Molecular Properties

Compound Name4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
PubChem CID57271045
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one
SMILESCCOC1C=CC(OCC)C(OCC)CC(=O)OC(C)C1
InChIInChI=1S/C16H28O5/c1-5-18-13-8-9-14(19-6-2)15(20-7-3)11-16(17)21-12(4)10-13/h8-9,12-15H,5-7,10-11H2,1-4H3
InChIKeyDLNWPPADKCTXBN-UHFFFAOYSA-N
XLogP2.48
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The IUPAC name of 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one (CID 57271045) is 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one.
What is the SMILES notation for 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The canonical SMILES for 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is CCOC1C=CC(OCC)C(OCC)CC(=O)OC(C)C1.
What is the InChIKey of 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
The InChIKey is DLNWPPADKCTXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O5/c1-5-18-13-8-9-14(19-6-2)15(20-7-3)11-16(17)21-12(4)10-13/h8-9,12-15H,5-7,10-11H2,1-4H3.
What are the key properties of 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one?
4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one has a molecular weight of 300.40 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7,8-triethoxy-2-methyl-2,3,4,7,8,9-hexahydrooxecin-10-one is sourced from PubChem (CID 57271045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).