(3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene

C9H13BrO2 — CID 14832119

IUPAC(3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene
SMILESBr[C@@H]1C=C[C@]2(CCCCO2)OC1
InChIInChI=1S/C9H13BrO2/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h3,5,8H,1-2,4,6-7H2/t8-,9+/m1/s1
InChIKeyTWCFPJFMYQINEM-BDAKNGLRSA-N
MW233.10 g/mol
LogP2.23
Rot. Bonds

About (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene

(3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene (PubChem CID 14832119) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name(3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene
PubChem CID14832119
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Name(3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene
SMILESBr[C@@H]1C=C[C@]2(CCCCO2)OC1
InChIInChI=1S/C9H13BrO2/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h3,5,8H,1-2,4,6-7H2/t8-,9+/m1/s1
InChIKeyTWCFPJFMYQINEM-BDAKNGLRSA-N
XLogP2.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,7-Dioxaspiro[5.5]undec-4-ene
CID 565984
1,7-Dioxaspiro[5.5]undec-3-ene
CID 10103357
1,6-Dioxaspiro[4.5]dec-3-ene
CID 13841628
(6R)-1,7-dioxaspiro[5.5]undec-4-ene
CID 13841635
2-Methyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832114
(2R,3R,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832121
(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832124
(5S,6S)-5-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-3-ene
CID 14832126
3-Bromo-2-cyclohex-2-en-1-yloxyoxane
CID 11097325
(6S,11S)-11-bromo-1,7-dioxaspiro[5.5]undec-4-ene
CID 11776139
(6S)-1,7-dioxaspiro[5.5]undec-4-ene
CID 13841634
(2R,6S)-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832115

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene (CID 14832119) is (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene is Br[C@@H]1C=C[C@]2(CCCCO2)OC1.
What is the InChIKey of (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene?
The InChIKey is TWCFPJFMYQINEM-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H13BrO2/c10-8-3-5-9(12-7-8)4-1-2-6-11-9/h3,5,8H,1-2,4,6-7H2/t8-,9+/m1/s1.
What are the key properties of (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene?
(3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene has a molecular weight of 233.10 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 14832119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).