(7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene

C13H21BrO2 — CID 7690097

IUPAC(7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene
SMILESCC1=C[C@H](C)C2(COC(CBr)OC2)[C@H](C)C1
InChIInChI=1S/C13H21BrO2/c1-9-4-10(2)13(11(3)5-9)7-15-12(6-14)16-8-13/h4,10-12H,5-8H2,1-3H3/t10-,11+,12?,13?/m0/s1
InChIKeyQHTOBVTUAAGHMD-ZFDZMSFRSA-N
MW289.21 g/mol
LogP3.36
Rot. Bonds1

About (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene

(7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene (PubChem CID 7690097) has the molecular formula C13H21BrO2 and a molecular weight of 289.21 g/mol. Its IUPAC name is (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene.

Molecular Properties

Compound Name(7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene
PubChem CID7690097
Molecular FormulaC13H21BrO2
Molecular Weight289.21 g/mol
Exact Mass288.07
IUPAC Name(7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene
SMILESCC1=C[C@H](C)C2(COC(CBr)OC2)[C@H](C)C1
InChIInChI=1S/C13H21BrO2/c1-9-4-10(2)13(11(3)5-9)7-15-12(6-14)16-8-13/h4,10-12H,5-8H2,1-3H3/t10-,11+,12?,13?/m0/s1
InChIKeyQHTOBVTUAAGHMD-ZFDZMSFRSA-N
XLogP3.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 53.36
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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Frequently Asked Questions

What is the IUPAC name of (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene?
The IUPAC name of (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene (CID 7690097) is (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene.
What is the SMILES notation for (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene?
The canonical SMILES for (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene is CC1=C[C@H](C)C2(COC(CBr)OC2)[C@H](C)C1.
What is the InChIKey of (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene?
The InChIKey is QHTOBVTUAAGHMD-ZFDZMSFRSA-N. The full InChI is InChI=1S/C13H21BrO2/c1-9-4-10(2)13(11(3)5-9)7-15-12(6-14)16-8-13/h4,10-12H,5-8H2,1-3H3/t10-,11+,12?,13?/m0/s1.
What are the key properties of (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene?
(7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene has a molecular weight of 289.21 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,11S)-3-(bromomethyl)-7,9,11-trimethyl-2,4-dioxaspiro[5.5]undec-9-ene is sourced from PubChem (CID 7690097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).