(2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane

C12H19BrO2 — CID 132967392

IUPAC(2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane
SMILESC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C/CBr
InChIInChI=1S/C12H19BrO2/c1-10-11(6-5-9-13)15-12(14-10)7-3-2-4-8-12/h5-6,10-11H,2-4,7-9H2,1H3/b6-5+/t10-,11+/m0/s1
InChIKeyLUNXCTAVTPMVRT-PFDYWKIBSA-N
MW275.19 g/mol
LogP3.40
Rot. Bonds2

About (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane

(2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane (PubChem CID 132967392) has the molecular formula C12H19BrO2 and a molecular weight of 275.19 g/mol. Its IUPAC name is (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane.

Molecular Properties

Compound Name(2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane
PubChem CID132967392
Molecular FormulaC12H19BrO2
Molecular Weight275.19 g/mol
Exact Mass274.06
IUPAC Name(2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane
SMILESC[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C/CBr
InChIInChI=1S/C12H19BrO2/c1-10-11(6-5-9-13)15-12(14-10)7-3-2-4-8-12/h5-6,10-11H,2-4,7-9H2,1H3/b6-5+/t10-,11+/m0/s1
InChIKeyLUNXCTAVTPMVRT-PFDYWKIBSA-N
XLogP3.40
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.19
LogP ≤ 53.40
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

7-Bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 10900522
(2R,3R)-2,3-dimethyl-1,4-dioxaspiro[4.5]dec-6-ene
CID 13297721
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 58805455
(3aS,5R,7aR)-5-fluorospiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 57801779
(3aS,5S,7aR)-5-fluorospiro[3a,4,5,7a-tetrahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 57801806
(3aR,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxole
CID 11768786
(3aS,6aR)-spiro[6,6a-dihydro-3aH-cyclopenta[d][1,3]dioxole-2,1'-cyclohexane]
CID 10464917
2-[(2R)-3,6-Dihydro-2H-pyran-2-yl]-1,4-dioxaspiro[4.5]decane
CID 71424885
(2R)-2-[(2S)-3,6-Dihydro-2H-pyran-2-YL]-1,4-dioxaspiro[4.5]decane
CID 71424886
(2S,3R)-3-ethenyl-2-methyl-1,4-dioxaspiro[4.5]decane
CID 134846281
(3R)-3-[(1R)-1-prop-2-enoxybut-2-enyl]-1,4-dioxaspiro[4.5]decane
CID 135038110
(3R)-3-[(2R)-2,5-dihydrofuran-2-yl]-1,4-dioxaspiro[4.5]decane
CID 135038138

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane?
The IUPAC name of (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane (CID 132967392) is (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane.
What is the SMILES notation for (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane?
The canonical SMILES for (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane is C[C@@H]1OC2(CCCCC2)O[C@@H]1/C=C/CBr.
What is the InChIKey of (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane?
The InChIKey is LUNXCTAVTPMVRT-PFDYWKIBSA-N. The full InChI is InChI=1S/C12H19BrO2/c1-10-11(6-5-9-13)15-12(14-10)7-3-2-4-8-12/h5-6,10-11H,2-4,7-9H2,1H3/b6-5+/t10-,11+/m0/s1.
What are the key properties of (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane?
(2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane has a molecular weight of 275.19 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[(E)-3-bromoprop-1-enyl]-2-methyl-1,4-dioxaspiro[4.5]decane is sourced from PubChem (CID 132967392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).