8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

C20H12O3 — CID 126641639

IUPAC8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(/C=C/c3ccccc3)c3cccc1c23
InChIInChI=1S/C20H12O3/c21-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(22)23-19/h1-12H/b10-9+
InChIKeyYJSQICKZJFTEPE-MDZDMXLPSA-N
MW300.31 g/mol
LogP4.32
Rot. Bonds2

About 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione

8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (PubChem CID 126641639) has the molecular formula C20H12O3 and a molecular weight of 300.31 g/mol. Its IUPAC name is 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.

Molecular Properties

Compound Name8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
PubChem CID126641639
Molecular FormulaC20H12O3
Molecular Weight300.31 g/mol
Exact Mass300.08
IUPAC Name8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
SMILESO=C1OC(=O)c2ccc(/C=C/c3ccccc3)c3cccc1c23
InChIInChI=1S/C20H12O3/c21-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(22)23-19/h1-12H/b10-9+
InChIKeyYJSQICKZJFTEPE-MDZDMXLPSA-N
XLogP4.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

8-(3-hydroxyprop-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 169454212
4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoic acid
CID 170484537
8-(4-azidobut-1-enyl)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 170486268
methyl 4-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)but-3-enoate
CID 170501885
2-hydroxy-6-[(E)-2-[4-[(2-methylpropan-2-yl)oxy]phenyl]ethenyl]benzo[de]isoquinoline-1,3-dione
CID 126641641
1-[2-[2-(2-phenylethenyl)phenyl]ethenyl]naphthalene
CID 71399192
butyl (E)-3-(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)prop-2-enoate
CID 126641501
N,N-diphenyl-4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]naphthalen-1-yl]ethenyl]aniline
CID 22089651
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)sulfanyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 3102891
1-methyl-4-(2-phenylethenyl)naphthalene
CID 4283155
4-[(Z)-2-phenylethenyl]fluoren-9-one
CID 101038243
8-[(2,4-dioxo-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl)-dimethylsilyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 14122170

Frequently Asked Questions

What is the IUPAC name of 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The IUPAC name of 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione (CID 126641639) is 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione.
What is the SMILES notation for 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The canonical SMILES for 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is O=C1OC(=O)c2ccc(/C=C/c3ccccc3)c3cccc1c23.
What is the InChIKey of 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
The InChIKey is YJSQICKZJFTEPE-MDZDMXLPSA-N. The full InChI is InChI=1S/C20H12O3/c21-19-16-8-4-7-15-14(10-9-13-5-2-1-3-6-13)11-12-17(18(15)16)20(22)23-19/h1-12H/b10-9+.
What are the key properties of 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione?
8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione has a molecular weight of 300.31 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(E)-2-phenylethenyl]-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione is sourced from PubChem (CID 126641639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).