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

C18H20Br4O4 — CID 11215709

IUPAC(5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
SMILESCCCCC1=C(Br)[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@@]21OC(=O)C(CCCC)=C1Br
InChIInChI=1S/C18H20Br4O4/c1-3-5-7-9-11(19)17(25-15(9)23)13(21)14(22)18(17)12(20)10(8-6-4-2)16(24)26-18/h13-14H,3-8H2,1-2H3/t13-,14-,17+,18+/m0/s1
InChIKeyDFESJTKMRBQMAZ-LBTBCDHLSA-N
MW619.97 g/mol
LogP5.80
Rot. Bonds6

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

(5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione (PubChem CID 11215709) has the molecular formula C18H20Br4O4 and a molecular weight of 619.97 g/mol. Its IUPAC name is (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione.

Molecular Properties

Compound Name(5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
PubChem CID11215709
Molecular FormulaC18H20Br4O4
Molecular Weight619.97 g/mol
Exact Mass615.81
IUPAC Name(5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
SMILESCCCCC1=C(Br)[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@@]21OC(=O)C(CCCC)=C1Br
InChIInChI=1S/C18H20Br4O4/c1-3-5-7-9-11(19)17(25-15(9)23)13(21)14(22)18(17)12(20)10(8-6-4-2)16(24)26-18/h13-14H,3-8H2,1-2H3/t13-,14-,17+,18+/m0/s1
InChIKeyDFESJTKMRBQMAZ-LBTBCDHLSA-N
XLogP5.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.97
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The IUPAC name of (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione (CID 11215709) is (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione.
What is the SMILES notation for (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The canonical SMILES for (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione is CCCCC1=C(Br)[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@@]21OC(=O)C(CCCC)=C1Br.
What is the InChIKey of (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The InChIKey is DFESJTKMRBQMAZ-LBTBCDHLSA-N. The full InChI is InChI=1S/C18H20Br4O4/c1-3-5-7-9-11(19)17(25-15(9)23)13(21)14(22)18(17)12(20)10(8-6-4-2)16(24)26-18/h13-14H,3-8H2,1-2H3/t13-,14-,17+,18+/m0/s1.
What are the key properties of (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
(5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione has a molecular weight of 619.97 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,11R,12R)-1,10,11,12-tetrabromo-2,9-dibutyl-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione is sourced from PubChem (CID 11215709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).