2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one

C13H18O5 — CID 15321831

IUPAC2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one
SMILESCOCc1cc(COC)c(O)c(=O)c(COC)c1
InChIInChI=1S/C13H18O5/c1-16-6-9-4-10(7-17-2)12(14)13(15)11(5-9)8-18-3/h4-5H,6-8H2,1-3H3,(H,14,15)
InChIKeyKHKKNTOZCIOUQT-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.19
Rot. Bonds6

About 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one

2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one (PubChem CID 15321831) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one
PubChem CID15321831
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one
SMILESCOCc1cc(COC)c(O)c(=O)c(COC)c1
InChIInChI=1S/C13H18O5/c1-16-6-9-4-10(7-17-2)12(14)13(15)11(5-9)8-18-3/h4-5H,6-8H2,1-3H3,(H,14,15)
InChIKeyKHKKNTOZCIOUQT-UHFFFAOYSA-N
XLogP1.19
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one (CID 15321831) is 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one is COCc1cc(COC)c(O)c(=O)c(COC)c1.
What is the InChIKey of 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is KHKKNTOZCIOUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-16-6-9-4-10(7-17-2)12(14)13(15)11(5-9)8-18-3/h4-5H,6-8H2,1-3H3,(H,14,15).
What are the key properties of 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one?
2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 254.28 g/mol, XLogP of 1.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,5,7-tris(methoxymethyl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 15321831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).