2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one

C18H18O5 — CID 53301538

IUPAC2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one
SMILESCOc1ccc(-c2oc3c4c2C(=O)OCCOC4CCC3)cc1
InChIInChI=1S/C18H18O5/c1-20-12-7-5-11(6-8-12)17-16-15-13(3-2-4-14(15)23-17)21-9-10-22-18(16)19/h5-8,13H,2-4,9-10H2,1H3
InChIKeyAUQSYXLUJBLDCD-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.52
Rot. Bonds2

About 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one

2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one (PubChem CID 53301538) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one.

Molecular Properties

Compound Name2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one
PubChem CID53301538
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one
SMILESCOc1ccc(-c2oc3c4c2C(=O)OCCOC4CCC3)cc1
InChIInChI=1S/C18H18O5/c1-20-12-7-5-11(6-8-12)17-16-15-13(3-2-4-14(15)23-17)21-9-10-22-18(16)19/h5-8,13H,2-4,9-10H2,1H3
InChIKeyAUQSYXLUJBLDCD-UHFFFAOYSA-N
XLogP3.52
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one?
The IUPAC name of 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one (CID 53301538) is 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one.
What is the SMILES notation for 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one?
The canonical SMILES for 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one is COc1ccc(-c2oc3c4c2C(=O)OCCOC4CCC3)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one?
The InChIKey is AUQSYXLUJBLDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-20-12-7-5-11(6-8-12)17-16-15-13(3-2-4-14(15)23-17)21-9-10-22-18(16)19/h5-8,13H,2-4,9-10H2,1H3.
What are the key properties of 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one?
2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one has a molecular weight of 314.34 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)-3,9,12-trioxatricyclo[6.5.1.04,14]tetradeca-1,4(14)-dien-13-one is sourced from PubChem (CID 53301538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).