(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione

C18H18Br6O4 — CID 23425978

IUPAC(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione
SMILESCCCCC1=C(Br)[C@@]2(OC1=O)C(Br)(Br)C(Br)(Br)[C@]21OC(=O)C(CCCC)=C1Br
InChIInChI=1S/C18H18Br6O4/c1-3-5-7-9-11(19)15(27-13(9)25)16(18(23,24)17(15,21)22)12(20)10(8-6-4-2)14(26)28-16/h3-8H2,1-2H3/t15-,16+
InChIKeyBMGUFFHPUBGKBV-IYBDPMFKSA-N
MW777.76 g/mol
LogP7.24
Rot. Bonds6

About (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione

(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione (PubChem CID 23425978) has the molecular formula C18H18Br6O4 and a molecular weight of 777.76 g/mol. Its IUPAC name is (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione.

Molecular Properties

Compound Name(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione
PubChem CID23425978
Molecular FormulaC18H18Br6O4
Molecular Weight777.76 g/mol
Exact Mass771.63
IUPAC Name(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione
SMILESCCCCC1=C(Br)[C@@]2(OC1=O)C(Br)(Br)C(Br)(Br)[C@]21OC(=O)C(CCCC)=C1Br
InChIInChI=1S/C18H18Br6O4/c1-3-5-7-9-11(19)15(27-13(9)25)16(18(23,24)17(15,21)22)12(20)10(8-6-4-2)14(26)28-16/h3-8H2,1-2H3/t15-,16+
InChIKeyBMGUFFHPUBGKBV-IYBDPMFKSA-N
XLogP7.24
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.76
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione?
The IUPAC name of (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione (CID 23425978) is (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione.
What is the SMILES notation for (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione?
The canonical SMILES for (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione is CCCCC1=C(Br)[C@@]2(OC1=O)C(Br)(Br)C(Br)(Br)[C@]21OC(=O)C(CCCC)=C1Br.
What is the InChIKey of (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione?
The InChIKey is BMGUFFHPUBGKBV-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H18Br6O4/c1-3-5-7-9-11(19)15(27-13(9)25)16(18(23,24)17(15,21)22)12(20)10(8-6-4-2)14(26)28-16/h3-8H2,1-2H3/t15-,16+.
What are the key properties of (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione?
(5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione has a molecular weight of 777.76 g/mol, XLogP of 7.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-1,7,11,11,12,12-hexabromo-2,8-dibutyl-4,10-dioxadispiro[4.0.46.25]dodeca-1,7-diene-3,9-dione is sourced from PubChem (CID 23425978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).