(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

C21H20Br2O3 — CID 71527114

IUPAC(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(Br)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20Br2O3/c1-14(15-4-8-17(22)9-5-15)19-20(16-6-10-18(23)11-7-16)24-21(26-25-19)12-2-3-13-21/h4-11,19-20H,1-3,12-13H2/t19-,20-/m1/s1
InChIKeyJIACBVUPKGTHFN-WOJBJXKFSA-N
MW480.20 g/mol
LogP6.58
Rot. Bonds3

About (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane

(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (PubChem CID 71527114) has the molecular formula C21H20Br2O3 and a molecular weight of 480.20 g/mol. Its IUPAC name is (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.

Molecular Properties

Compound Name(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
PubChem CID71527114
Molecular FormulaC21H20Br2O3
Molecular Weight480.20 g/mol
Exact Mass477.98
IUPAC Name(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane
SMILESC=C(c1ccc(Br)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H20Br2O3/c1-14(15-4-8-17(22)9-5-15)19-20(16-6-10-18(23)11-7-16)24-21(26-25-19)12-2-3-13-21/h4-11,19-20H,1-3,12-13H2/t19-,20-/m1/s1
InChIKeyJIACBVUPKGTHFN-WOJBJXKFSA-N
XLogP6.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.20
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The IUPAC name of (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane (CID 71527114) is (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane.
What is the SMILES notation for (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The canonical SMILES for (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is C=C(c1ccc(Br)cc1)[C@H]1OOC2(CCCC2)O[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
The InChIKey is JIACBVUPKGTHFN-WOJBJXKFSA-N. The full InChI is InChI=1S/C21H20Br2O3/c1-14(15-4-8-17(22)9-5-15)19-20(16-6-10-18(23)11-7-16)24-21(26-25-19)12-2-3-13-21/h4-11,19-20H,1-3,12-13H2/t19-,20-/m1/s1.
What are the key properties of (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane?
(8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane has a molecular weight of 480.20 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8R,9R)-9-(4-bromophenyl)-8-[1-(4-bromophenyl)ethenyl]-6,7,10-trioxaspiro[4.5]decane is sourced from PubChem (CID 71527114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).