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

C18H22Br2O6 — CID 101348538

IUPAC(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
SMILESCCC[C@@H](O)C1=C[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@]21C=C([C@@H](O)CCC)C(=O)O1
InChIInChI=1S/C18H22Br2O6/c1-3-5-11(21)9-7-17(25-15(9)23)13(19)14(20)18(17)8-10(16(24)26-18)12(22)6-4-2/h7-8,11-14,21-22H,3-6H2,1-2H3/t11-,12+,13-,14-,17+,18+/m0/s1
InChIKeyIFMHJTTVOXGUTF-WPAGTLKASA-N
MW494.18 g/mol
LogP2.29
Rot. Bonds6

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

(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione (PubChem CID 101348538) has the molecular formula C18H22Br2O6 and a molecular weight of 494.18 g/mol. Its IUPAC name is (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione.

Molecular Properties

Compound Name(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
PubChem CID101348538
Molecular FormulaC18H22Br2O6
Molecular Weight494.18 g/mol
Exact Mass491.98
IUPAC Name(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione
SMILESCCC[C@@H](O)C1=C[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@]21C=C([C@@H](O)CCC)C(=O)O1
InChIInChI=1S/C18H22Br2O6/c1-3-5-11(21)9-7-17(25-15(9)23)13(19)14(20)18(17)8-10(16(24)26-18)12(22)6-4-2/h7-8,11-14,21-22H,3-6H2,1-2H3/t11-,12+,13-,14-,17+,18+/m0/s1
InChIKeyIFMHJTTVOXGUTF-WPAGTLKASA-N
XLogP2.29
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.18
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-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)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The IUPAC name of (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione (CID 101348538) is (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione.
What is the SMILES notation for (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The canonical SMILES for (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione is CCC[C@@H](O)C1=C[C@@]2(OC1=O)[C@@H](Br)[C@H](Br)[C@]21C=C([C@@H](O)CCC)C(=O)O1.
What is the InChIKey of (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
The InChIKey is IFMHJTTVOXGUTF-WPAGTLKASA-N. The full InChI is InChI=1S/C18H22Br2O6/c1-3-5-11(21)9-7-17(25-15(9)23)13(19)14(20)18(17)8-10(16(24)26-18)12(22)6-4-2/h7-8,11-14,21-22H,3-6H2,1-2H3/t11-,12+,13-,14-,17+,18+/m0/s1.
What are the key properties of (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione?
(5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione has a molecular weight of 494.18 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,11R,12R)-11,12-dibromo-2-[(1S)-1-hydroxybutyl]-9-[(1R)-1-hydroxybutyl]-4,7-dioxadispiro[4.0.46.25]dodeca-1,9-diene-3,8-dione is sourced from PubChem (CID 101348538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).