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

C18H26BrCl3O3 — CID 100964564

IUPAC(6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-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(CCC[C@@H](Br)C(Cl)(Cl)Cl)O2
InChIInChI=1S/C18H26BrCl3O3/c1-11(2)14-8-7-12(3)10-17(14)24-13(9-16(23)25-17)5-4-6-15(19)18(20,21)22/h9,11-12,14-15H,4-8,10H2,1-3H3/t12-,14+,15-,17+/m1/s1
InChIKeyHODIXEYPWLSXAW-JWDQPFGJSA-N
MW476.67 g/mol
LogP6.54
Rot. Bonds5

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

(6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (PubChem CID 100964564) has the molecular formula C18H26BrCl3O3 and a molecular weight of 476.67 g/mol. Its IUPAC name is (6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one.

Molecular Properties

Compound Name(6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one
PubChem CID100964564
Molecular FormulaC18H26BrCl3O3
Molecular Weight476.67 g/mol
Exact Mass474.01
IUPAC Name(6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-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(CCC[C@@H](Br)C(Cl)(Cl)Cl)O2
InChIInChI=1S/C18H26BrCl3O3/c1-11(2)14-8-7-12(3)10-17(14)24-13(9-16(23)25-17)5-4-6-15(19)18(20,21)22/h9,11-12,14-15H,4-8,10H2,1-3H3/t12-,14+,15-,17+/m1/s1
InChIKeyHODIXEYPWLSXAW-JWDQPFGJSA-N
XLogP6.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.67
LogP ≤ 56.54
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-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The IUPAC name of (6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one (CID 100964564) is (6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-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-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The canonical SMILES for (6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-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(CCC[C@@H](Br)C(Cl)(Cl)Cl)O2.
What is the InChIKey of (6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
The InChIKey is HODIXEYPWLSXAW-JWDQPFGJSA-N. The full InChI is InChI=1S/C18H26BrCl3O3/c1-11(2)14-8-7-12(3)10-17(14)24-13(9-16(23)25-17)5-4-6-15(19)18(20,21)22/h9,11-12,14-15H,4-8,10H2,1-3H3/t12-,14+,15-,17+/m1/s1.
What are the key properties of (6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one?
(6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one has a molecular weight of 476.67 g/mol, XLogP of 6.54, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8R,11S)-2-[(4R)-4-bromo-5,5,5-trichloropentyl]-8-methyl-11-propan-2-yl-1,5-dioxaspiro[5.5]undec-2-en-4-one is sourced from PubChem (CID 100964564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).