(5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane

C10H17BrO2 — CID 10377359

IUPAC(5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane
SMILESCC1(C)CC[C@]2(OCC[C@]2(C)Br)O1
InChIInChI=1S/C10H17BrO2/c1-8(2)4-5-10(13-8)9(3,11)6-7-12-10/h4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyAGYIQYLYJIZKCD-UWVGGRQHSA-N
MW249.15 g/mol
LogP2.85
Rot. Bonds

About (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane

(5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane (PubChem CID 10377359) has the molecular formula C10H17BrO2 and a molecular weight of 249.15 g/mol. Its IUPAC name is (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane.

Molecular Properties

Compound Name(5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane
PubChem CID10377359
Molecular FormulaC10H17BrO2
Molecular Weight249.15 g/mol
Exact Mass248.04
IUPAC Name(5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane
SMILESCC1(C)CC[C@]2(OCC[C@]2(C)Br)O1
InChIInChI=1S/C10H17BrO2/c1-8(2)4-5-10(13-8)9(3,11)6-7-12-10/h4-7H2,1-3H3/t9-,10-/m0/s1
InChIKeyAGYIQYLYJIZKCD-UWVGGRQHSA-N
XLogP2.85
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.15
LogP ≤ 52.85
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 (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane?
The IUPAC name of (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane (CID 10377359) is (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane.
What is the SMILES notation for (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane?
The canonical SMILES for (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane is CC1(C)CC[C@]2(OCC[C@]2(C)Br)O1.
What is the InChIKey of (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane?
The InChIKey is AGYIQYLYJIZKCD-UWVGGRQHSA-N. The full InChI is InChI=1S/C10H17BrO2/c1-8(2)4-5-10(13-8)9(3,11)6-7-12-10/h4-7H2,1-3H3/t9-,10-/m0/s1.
What are the key properties of (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane?
(5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane has a molecular weight of 249.15 g/mol, XLogP of 2.85, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,9S)-9-bromo-2,2,9-trimethyl-1,6-dioxaspiro[4.4]nonane is sourced from PubChem (CID 10377359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).