(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

C19H28BrCl3O3 — CID 10767394

IUPAC(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C=C(CCCC(Br)CC(Cl)(Cl)Cl)O2
InChIInChI=1S/C19H28BrCl3O3/c1-12(2)16-8-7-13(3)10-18(16)25-15(9-17(24)26-18)6-4-5-14(20)11-19(21,22)23/h9,12-14,16H,4-8,10-11H2,1-3H3/t13-,14?,16+,18+/m1/s1
InChIKeyWHAMVGOPBIHUNJ-WURHJQQOSA-N
MW490.69 g/mol
LogP6.93
Rot. Bonds6

About (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one

(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 10767394) has the molecular formula C19H28BrCl3O3 and a molecular weight of 490.69 g/mol. Its IUPAC name is (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID10767394
Molecular FormulaC19H28BrCl3O3
Molecular Weight490.69 g/mol
Exact Mass488.03
IUPAC Name(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C=C(CCCC(Br)CC(Cl)(Cl)Cl)O2
InChIInChI=1S/C19H28BrCl3O3/c1-12(2)16-8-7-13(3)10-18(16)25-15(9-17(24)26-18)6-4-5-14(20)11-19(21,22)23/h9,12-14,16H,4-8,10-11H2,1-3H3/t13-,14?,16+,18+/m1/s1
InChIKeyWHAMVGOPBIHUNJ-WURHJQQOSA-N
XLogP6.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 10767394) is (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.
What is the SMILES notation for (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is CC(C)[C@@H]1CC[C@@H](C)C[C@]12OC(=O)C=C(CCCC(Br)CC(Cl)(Cl)Cl)O2.
What is the InChIKey of (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is WHAMVGOPBIHUNJ-WURHJQQOSA-N. The full InChI is InChI=1S/C19H28BrCl3O3/c1-12(2)16-8-7-13(3)10-18(16)25-15(9-17(24)26-18)6-4-5-14(20)11-19(21,22)23/h9,12-14,16H,4-8,10-11H2,1-3H3/t13-,14?,16+,18+/m1/s1.
What are the key properties of (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
(6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 490.69 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,11S)-2-(4-bromo-6,6,6-trichlorohexyl)-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 10767394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).