(5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol

C8H13BrO2 — CID 117070668

IUPAC(5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol
SMILESO[C@@H]1CCC[C@@]12OCCC2Br
InChIInChI=1S/C8H13BrO2/c9-6-3-5-11-8(6)4-1-2-7(8)10/h6-7,10H,1-5H2/t6?,7-,8+/m1/s1
InChIKeyFHCXAUHFTLZJMI-VVXQKDJTSA-N
MW221.09 g/mol
LogP1.45
Rot. Bonds

About (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol

(5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol (PubChem CID 117070668) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol.

Molecular Properties

Compound Name(5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol
PubChem CID117070668
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name(5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol
SMILESO[C@@H]1CCC[C@@]12OCCC2Br
InChIInChI=1S/C8H13BrO2/c9-6-3-5-11-8(6)4-1-2-7(8)10/h6-7,10H,1-5H2/t6?,7-,8+/m1/s1
InChIKeyFHCXAUHFTLZJMI-VVXQKDJTSA-N
XLogP1.45
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 51.45
H-Bond Donors ≤ 51
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 (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol?
The IUPAC name of (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol (CID 117070668) is (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol.
What is the SMILES notation for (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol?
The canonical SMILES for (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol is O[C@@H]1CCC[C@@]12OCCC2Br.
What is the InChIKey of (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol?
The InChIKey is FHCXAUHFTLZJMI-VVXQKDJTSA-N. The full InChI is InChI=1S/C8H13BrO2/c9-6-3-5-11-8(6)4-1-2-7(8)10/h6-7,10H,1-5H2/t6?,7-,8+/m1/s1.
What are the key properties of (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol?
(5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol has a molecular weight of 221.09 g/mol, XLogP of 1.45, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,9R)-4-bromo-1-oxaspiro[4.4]nonan-9-ol is sourced from PubChem (CID 117070668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).