(3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one

C21H40Br2O2Si — CID 11156519

IUPAC(3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one
SMILESCC[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)[C@H](C)C=C(Br)Br
InChIInChI=1S/C21H40Br2O2Si/c1-11-16(8)21(18(10)20(24)17(9)12-19(22)23)25-26(13(2)3,14(4)5)15(6)7/h12-18,21H,11H2,1-10H3/t16-,17+,18+,21+/m0/s1
InChIKeyNCQOBWONUQPWQC-XKGFGPFHSA-N
MW512.44 g/mol
LogP8.07
Rot. Bonds11

About (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one

(3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one (PubChem CID 11156519) has the molecular formula C21H40Br2O2Si and a molecular weight of 512.44 g/mol. Its IUPAC name is (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one.

Molecular Properties

Compound Name(3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one
PubChem CID11156519
Molecular FormulaC21H40Br2O2Si
Molecular Weight512.44 g/mol
Exact Mass510.12
IUPAC Name(3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one
SMILESCC[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)[C@H](C)C=C(Br)Br
InChIInChI=1S/C21H40Br2O2Si/c1-11-16(8)21(18(10)20(24)17(9)12-19(22)23)25-26(13(2)3,14(4)5)15(6)7/h12-18,21H,11H2,1-10H3/t16-,17+,18+,21+/m0/s1
InChIKeyNCQOBWONUQPWQC-XKGFGPFHSA-N
XLogP8.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.44
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-methylideneoctan-3-one
CID 10265921
(3R,7R)-3-methyl-7-triethylsilyloxydec-1-en-5-one
CID 53328469
(2R)-2-[(1S)-3,3-dibromo-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]cyclohexan-1-one
CID 138970626
(2R)-2-[(1R)-3,3-dibromo-1-[tert-butyl(dimethyl)silyl]oxyprop-2-enyl]cyclohexan-1-one
CID 138970627
(4S,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-en-3-one
CID 10946008
(4S,5S,6R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyloct-7-en-3-one
CID 11208379
(7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-8-propan-2-yldodeca-1,11-dien-5-one
CID 11302621
(7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-8-propan-2-yldodeca-1,11-dien-5-one
CID 11428133
(4S,5S,6S)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-one
CID 11580075
(4S,5S,6R)-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-one
CID 11659225
(4R,5S,6R)-6-deuterio-4,6-dimethyl-5-triethylsilyloxyoct-7-en-3-one
CID 11673640
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-6-methylideneoctan-3-one
CID 11748095

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one?
The IUPAC name of (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one (CID 11156519) is (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one.
What is the SMILES notation for (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one?
The canonical SMILES for (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one is CC[C@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)[C@H](C)C(=O)[C@H](C)C=C(Br)Br.
What is the InChIKey of (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one?
The InChIKey is NCQOBWONUQPWQC-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H40Br2O2Si/c1-11-16(8)21(18(10)20(24)17(9)12-19(22)23)25-26(13(2)3,14(4)5)15(6)7/h12-18,21H,11H2,1-10H3/t16-,17+,18+,21+/m0/s1.
What are the key properties of (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one?
(3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one has a molecular weight of 512.44 g/mol, XLogP of 8.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6R,7S)-1,1-dibromo-3,5,7-trimethyl-6-tri(propan-2-yl)silyloxynon-1-en-4-one is sourced from PubChem (CID 11156519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).