1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone

C18H16O3 — CID 598407

IUPAC1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone
SMILESCC(=O)C1=C(c2ccccc2)C2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C18H16O3/c1-9(19)13-14(10-5-3-2-4-6-10)18-16-12-8-7-11(20-12)15(16)17(13)21-18/h2-8,11-12,15-18H,1H3
InChIKeyXDZSOWTWSGEPPL-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.38
Rot. Bonds2

About 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone

1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone (PubChem CID 598407) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone.

Molecular Properties

Compound Name1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone
PubChem CID598407
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone
SMILESCC(=O)C1=C(c2ccccc2)C2OC1C1C3C=CC(O3)C21
InChIInChI=1S/C18H16O3/c1-9(19)13-14(10-5-3-2-4-6-10)18-16-12-8-7-11(20-12)15(16)17(13)21-18/h2-8,11-12,15-18H,1H3
InChIKeyXDZSOWTWSGEPPL-UHFFFAOYSA-N
XLogP2.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone?
The IUPAC name of 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone (CID 598407) is 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone.
What is the SMILES notation for 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone?
The canonical SMILES for 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone is CC(=O)C1=C(c2ccccc2)C2OC1C1C3C=CC(O3)C21.
What is the InChIKey of 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone?
The InChIKey is XDZSOWTWSGEPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-9(19)13-14(10-5-3-2-4-6-10)18-16-12-8-7-11(20-12)15(16)17(13)21-18/h2-8,11-12,15-18H,1H3.
What are the key properties of 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone?
1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone has a molecular weight of 280.32 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-phenyl-11,12-dioxatetracyclo[6.2.1.13,6.02,7]dodeca-4,9-dien-4-yl)ethanone is sourced from PubChem (CID 598407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).