(2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene

C10H15BrO2 — CID 14832122

IUPAC(2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene
SMILESC[C@H]1O[C@]2(C=C[C@@H]1Br)CCCCO2
InChIInChI=1S/C10H15BrO2/c1-8-9(11)4-6-10(13-8)5-2-3-7-12-10/h4,6,8-9H,2-3,5,7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyCGUHDRZHXDBQHU-UTLUCORTSA-N
MW247.13 g/mol
LogP2.62
Rot. Bonds

About (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene

(2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene (PubChem CID 14832122) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name(2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene
PubChem CID14832122
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Name(2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene
SMILESC[C@H]1O[C@]2(C=C[C@@H]1Br)CCCCO2
InChIInChI=1S/C10H15BrO2/c1-8-9(11)4-6-10(13-8)5-2-3-7-12-10/h4,6,8-9H,2-3,5,7H2,1H3/t8-,9+,10+/m1/s1
InChIKeyCGUHDRZHXDBQHU-UTLUCORTSA-N
XLogP2.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.62
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
(6R)-1,7-dioxaspiro[5.5]undec-4-ene
CID 13841635
2-Methyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832114
(3R,6S)-3-bromo-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832119
(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
(2S,6R,8S)-2,8-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 10058170
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 (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene (CID 14832122) is (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene is C[C@H]1O[C@]2(C=C[C@@H]1Br)CCCCO2.
What is the InChIKey of (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene?
The InChIKey is CGUHDRZHXDBQHU-UTLUCORTSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-8-9(11)4-6-10(13-8)5-2-3-7-12-10/h4,6,8-9H,2-3,5,7H2,1H3/t8-,9+,10+/m1/s1.
What are the key properties of (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene?
(2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene has a molecular weight of 247.13 g/mol, XLogP of 2.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 14832122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).