3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one

C16H18O5 — CID 14357816

IUPAC3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one
SMILESCOc1ccc(C2=CC3CC(=O)C(C2)O3)c(OC)c1OC
InChIInChI=1S/C16H18O5/c1-18-13-5-4-11(15(19-2)16(13)20-3)9-6-10-8-12(17)14(7-9)21-10/h4-6,10,14H,7-8H2,1-3H3
InChIKeyQBVWFFFFKUJCIY-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.23
Rot. Bonds4

About 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one

3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one (PubChem CID 14357816) has the molecular formula C16H18O5 and a molecular weight of 290.32 g/mol. Its IUPAC name is 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one.

Molecular Properties

Compound Name3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one
PubChem CID14357816
Molecular FormulaC16H18O5
Molecular Weight290.32 g/mol
Exact Mass290.12
IUPAC Name3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one
SMILESCOc1ccc(C2=CC3CC(=O)C(C2)O3)c(OC)c1OC
InChIInChI=1S/C16H18O5/c1-18-13-5-4-11(15(19-2)16(13)20-3)9-6-10-8-12(17)14(7-9)21-10/h4-6,10,14H,7-8H2,1-3H3
InChIKeyQBVWFFFFKUJCIY-UHFFFAOYSA-N
XLogP2.23
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 171974415
4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 15011206
adamantane;tris(1,2,3-trimethoxy-4-phenylbenzene)
CID 175349946
(4S)-4-(2-chloro-3,4-dimethoxyphenyl)-1,3-oxazolidin-2-one
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6,7-dimethoxy-3-oxo-1,2-dihydroindene-1-carboxylic acid
CID 82129493
2-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1,3-oxazole
CID 160797416
2-amino-7-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 72714989
7-(2,3-dimethoxyphenyl)-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10782790
1,4-dimethoxybenzo[7]annulen-7-one
CID 11042148
(3S)-5,6-dimethoxy-3-phenyl-3,4-dihydro-2H-naphthalen-1-one
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[5-(2,3,4-trimethoxyphenyl)furan-2-yl]methanamine
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Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one?
The IUPAC name of 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one (CID 14357816) is 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one.
What is the SMILES notation for 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one?
The canonical SMILES for 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one is COc1ccc(C2=CC3CC(=O)C(C2)O3)c(OC)c1OC.
What is the InChIKey of 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one?
The InChIKey is QBVWFFFFKUJCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O5/c1-18-13-5-4-11(15(19-2)16(13)20-3)9-6-10-8-12(17)14(7-9)21-10/h4-6,10,14H,7-8H2,1-3H3.
What are the key properties of 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one?
3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one has a molecular weight of 290.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4-trimethoxyphenyl)-8-oxabicyclo[3.2.1]oct-2-en-6-one is sourced from PubChem (CID 14357816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).