1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol

C17H23BrO2 — CID 71155153

IUPAC1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol
SMILESCC(O)(c1ccc(Br)cc1)C1CC2CCCCOC2C1
InChIInChI=1S/C17H23BrO2/c1-17(19,13-5-7-15(18)8-6-13)14-10-12-4-2-3-9-20-16(12)11-14/h5-8,12,14,16,19H,2-4,9-11H2,1H3
InChIKeyDFKFQFPXDOANSR-UHFFFAOYSA-N
MW339.27 g/mol
LogP4.25
Rot. Bonds2

About 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol

1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol (PubChem CID 71155153) has the molecular formula C17H23BrO2 and a molecular weight of 339.27 g/mol. Its IUPAC name is 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol.

Molecular Properties

Compound Name1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol
PubChem CID71155153
Molecular FormulaC17H23BrO2
Molecular Weight339.27 g/mol
Exact Mass338.09
IUPAC Name1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol
SMILESCC(O)(c1ccc(Br)cc1)C1CC2CCCCOC2C1
InChIInChI=1S/C17H23BrO2/c1-17(19,13-5-7-15(18)8-6-13)14-10-12-4-2-3-9-20-16(12)11-14/h5-8,12,14,16,19H,2-4,9-11H2,1H3
InChIKeyDFKFQFPXDOANSR-UHFFFAOYSA-N
XLogP4.25
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol?
The IUPAC name of 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol (CID 71155153) is 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol.
What is the SMILES notation for 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol?
The canonical SMILES for 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol is CC(O)(c1ccc(Br)cc1)C1CC2CCCCOC2C1.
What is the InChIKey of 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol?
The InChIKey is DFKFQFPXDOANSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO2/c1-17(19,13-5-7-15(18)8-6-13)14-10-12-4-2-3-9-20-16(12)11-14/h5-8,12,14,16,19H,2-4,9-11H2,1H3.
What are the key properties of 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol?
1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol has a molecular weight of 339.27 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,5,5a,6,7,8,8a-octahydro-2H-cyclopenta[b]oxepin-7-yl)-1-(4-bromophenyl)ethanol is sourced from PubChem (CID 71155153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).