1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one

C20H24Cl2O2 — CID 91406055

IUPAC1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3C1CC2C3(Cl)Cl)c1ccccc1
InChIInChI=1S/C20H24Cl2O2/c1-2-6-13(12-7-4-3-5-8-12)9-17(23)19-14-10-16-18(24-19)11-15(14)20(16,21)22/h3-5,7-8,13-16,18-19H,2,6,9-11H2,1H3
InChIKeyFUXDLHUZVDWQJP-UHFFFAOYSA-N
MW367.32 g/mol
LogP5.13
Rot. Bonds6

About 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one

1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one (PubChem CID 91406055) has the molecular formula C20H24Cl2O2 and a molecular weight of 367.32 g/mol. Its IUPAC name is 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one.

Molecular Properties

Compound Name1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
PubChem CID91406055
Molecular FormulaC20H24Cl2O2
Molecular Weight367.32 g/mol
Exact Mass366.12
IUPAC Name1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one
SMILESCCCC(CC(=O)C1OC2CC3C1CC2C3(Cl)Cl)c1ccccc1
InChIInChI=1S/C20H24Cl2O2/c1-2-6-13(12-7-4-3-5-8-12)9-17(23)19-14-10-16-18(24-19)11-15(14)20(16,21)22/h3-5,7-8,13-16,18-19H,2,6,9-11H2,1H3
InChIKeyFUXDLHUZVDWQJP-UHFFFAOYSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.32
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The IUPAC name of 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one (CID 91406055) is 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one.
What is the SMILES notation for 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The canonical SMILES for 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one is CCCC(CC(=O)C1OC2CC3C1CC2C3(Cl)Cl)c1ccccc1.
What is the InChIKey of 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
The InChIKey is FUXDLHUZVDWQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O2/c1-2-6-13(12-7-4-3-5-8-12)9-17(23)19-14-10-16-18(24-19)11-15(14)20(16,21)22/h3-5,7-8,13-16,18-19H,2,6,9-11H2,1H3.
What are the key properties of 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one?
1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one has a molecular weight of 367.32 g/mol, XLogP of 5.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dichloro-4-oxatricyclo[4.3.0.03,8]nonan-5-yl)-3-phenylhexan-1-one is sourced from PubChem (CID 91406055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).