(1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane

C10H15BrO — CID 10657310

IUPAC(1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane
SMILES[2H]C([2H])([2H])O[C@@H]1[C@@H]2CC[C@@H]([C@@H]2Br)[C@@H]2C[C@@H]21
InChIInChI=1S/C10H15BrO/c1-12-10-6-3-2-5(9(6)11)7-4-8(7)10/h5-10H,2-4H2,1H3/t5-,6-,7+,8+,9+,10-/m1/s1/i1D3
InChIKeyHOTBAHXYZMTSBP-KAGDDNGFSA-N
MW234.15 g/mol
LogP2.44
Rot. Bonds2

About (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane

(1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane (PubChem CID 10657310) has the molecular formula C10H15BrO and a molecular weight of 234.15 g/mol. Its IUPAC name is (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane.

Molecular Properties

Compound Name(1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane
PubChem CID10657310
Molecular FormulaC10H15BrO
Molecular Weight234.15 g/mol
Exact Mass233.05
IUPAC Name(1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane
SMILES[2H]C([2H])([2H])O[C@@H]1[C@@H]2CC[C@@H]([C@@H]2Br)[C@@H]2C[C@@H]21
InChIInChI=1S/C10H15BrO/c1-12-10-6-3-2-5(9(6)11)7-4-8(7)10/h5-10H,2-4H2,1H3/t5-,6-,7+,8+,9+,10-/m1/s1/i1D3
InChIKeyHOTBAHXYZMTSBP-KAGDDNGFSA-N
XLogP2.44
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.15
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane?
The IUPAC name of (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane (CID 10657310) is (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane.
What is the SMILES notation for (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane?
The canonical SMILES for (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane is [2H]C([2H])([2H])O[C@@H]1[C@@H]2CC[C@@H]([C@@H]2Br)[C@@H]2C[C@@H]21.
What is the InChIKey of (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane?
The InChIKey is HOTBAHXYZMTSBP-KAGDDNGFSA-N. The full InChI is InChI=1S/C10H15BrO/c1-12-10-6-3-2-5(9(6)11)7-4-8(7)10/h5-10H,2-4H2,1H3/t5-,6-,7+,8+,9+,10-/m1/s1/i1D3.
What are the key properties of (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane?
(1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane has a molecular weight of 234.15 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5S,6S,9S)-9-bromo-5-(trideuteriomethoxy)tricyclo[4.2.1.02,4]nonane is sourced from PubChem (CID 10657310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).