(3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine

C16H21BrO3 — CID 11313844

IUPAC(3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine
SMILESC=CC(C)(C)O[C@H]1COc2ccc(Br)cc2OC1(C)C
InChIInChI=1S/C16H21BrO3/c1-6-15(2,3)20-14-10-18-12-8-7-11(17)9-13(12)19-16(14,4)5/h6-9,14H,1,10H2,2-5H3/t14-/m0/s1
InChIKeyIMIHGYSUNUEQKV-AWEZNQCLSA-N
MW341.25 g/mol
LogP4.35
Rot. Bonds3

About (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine

(3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine (PubChem CID 11313844) has the molecular formula C16H21BrO3 and a molecular weight of 341.25 g/mol. Its IUPAC name is (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine.

Molecular Properties

Compound Name(3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine
PubChem CID11313844
Molecular FormulaC16H21BrO3
Molecular Weight341.25 g/mol
Exact Mass340.07
IUPAC Name(3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine
SMILESC=CC(C)(C)O[C@H]1COc2ccc(Br)cc2OC1(C)C
InChIInChI=1S/C16H21BrO3/c1-6-15(2,3)20-14-10-18-12-8-7-11(17)9-13(12)19-16(14,4)5/h6-9,14H,1,10H2,2-5H3/t14-/m0/s1
InChIKeyIMIHGYSUNUEQKV-AWEZNQCLSA-N
XLogP4.35
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine?
The IUPAC name of (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine (CID 11313844) is (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine.
What is the SMILES notation for (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine?
The canonical SMILES for (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine is C=CC(C)(C)O[C@H]1COc2ccc(Br)cc2OC1(C)C.
What is the InChIKey of (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine?
The InChIKey is IMIHGYSUNUEQKV-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21BrO3/c1-6-15(2,3)20-14-10-18-12-8-7-11(17)9-13(12)19-16(14,4)5/h6-9,14H,1,10H2,2-5H3/t14-/m0/s1.
What are the key properties of (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine?
(3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine has a molecular weight of 341.25 g/mol, XLogP of 4.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-4,4-dimethyl-3-(2-methylbut-3-en-2-yloxy)-2,3-dihydro-1,5-benzodioxepine is sourced from PubChem (CID 11313844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).