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

C11H17BrO2 — CID 14832124

IUPAC(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
SMILESCC1(C)O[C@]2(C=C[C@H]1Br)CCCCO2
InChIInChI=1S/C11H17BrO2/c1-10(2)9(12)5-7-11(14-10)6-3-4-8-13-11/h5,7,9H,3-4,6,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyUEBYMZZUPYKDGC-KOLCDFICSA-N
MW261.16 g/mol
LogP3.01
Rot. Bonds

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

(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene (PubChem CID 14832124) has the molecular formula C11H17BrO2 and a molecular weight of 261.16 g/mol. Its IUPAC name is (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene.

Molecular Properties

Compound Name(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
PubChem CID14832124
Molecular FormulaC11H17BrO2
Molecular Weight261.16 g/mol
Exact Mass260.04
IUPAC Name(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
SMILESCC1(C)O[C@]2(C=C[C@H]1Br)CCCCO2
InChIInChI=1S/C11H17BrO2/c1-10(2)9(12)5-7-11(14-10)6-3-4-8-13-11/h5,7,9H,3-4,6,8H2,1-2H3/t9-,11+/m1/s1
InChIKeyUEBYMZZUPYKDGC-KOLCDFICSA-N
XLogP3.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.16
LogP ≤ 53.01
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

(6R)-2,2,4-trimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 102279170
2,2-Dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832116
(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
(5S,6S)-5-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-3-ene
CID 14832126
(6S,11S)-11-bromo-1,7-dioxaspiro[5.5]undec-4-ene
CID 11776139
(6S)-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832117
(2R,3S,6S)-3-bromo-2-methyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 14832122
(5S,7S,15S)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene
CID 14832133
(5R,7S,13S)-13-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-14-ene
CID 21762555
(5R,7S,15R)-15-bromo-3,3-dimethyl-4,6,8-trioxadispiro[4.1.57.35]pentadec-13-ene
CID 21762556
2,2,4-Trimethyl-1,7-dioxaspiro[5.5]undec-4-ene
CID 53362880

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
The IUPAC name of (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene (CID 14832124) is (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene.
What is the SMILES notation for (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
The canonical SMILES for (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene is CC1(C)O[C@]2(C=C[C@H]1Br)CCCCO2.
What is the InChIKey of (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
The InChIKey is UEBYMZZUPYKDGC-KOLCDFICSA-N. The full InChI is InChI=1S/C11H17BrO2/c1-10(2)9(12)5-7-11(14-10)6-3-4-8-13-11/h5,7,9H,3-4,6,8H2,1-2H3/t9-,11+/m1/s1.
What are the key properties of (3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene?
(3R,6S)-3-bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene has a molecular weight of 261.16 g/mol, XLogP of 3.01, 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-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-4-ene is sourced from PubChem (CID 14832124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).