(5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one

C17H29BrO2Si — CID 102275966

IUPAC(5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
SMILESC[C@@H]1C(Br)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCCC2=O
InChIInChI=1S/C17H29BrO2Si/c1-12-13(18)9-10-15(17(12)11-7-8-14(17)19)20-21(5,6)16(2,3)4/h9,12,15H,7-8,10-11H2,1-6H3/t12-,15-,17+/m1/s1
InChIKeyWFPMLXDFLQOXBK-VMGRFDJRSA-N
MW373.41 g/mol
LogP5.43
Rot. Bonds2

About (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one

(5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one (PubChem CID 102275966) has the molecular formula C17H29BrO2Si and a molecular weight of 373.41 g/mol. Its IUPAC name is (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one.

Molecular Properties

Compound Name(5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
PubChem CID102275966
Molecular FormulaC17H29BrO2Si
Molecular Weight373.41 g/mol
Exact Mass372.11
IUPAC Name(5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
SMILESC[C@@H]1C(Br)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCCC2=O
InChIInChI=1S/C17H29BrO2Si/c1-12-13(18)9-10-15(17(12)11-7-8-14(17)19)20-21(5,6)16(2,3)4/h9,12,15H,7-8,10-11H2,1-6H3/t12-,15-,17+/m1/s1
InChIKeyWFPMLXDFLQOXBK-VMGRFDJRSA-N
XLogP5.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.41
LogP ≤ 55.43
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

(5R,6R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
CID 11645038
(5R,6R,9R,10R)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 25022823
(5S,6S,9S,10S)-6-methyl-9-propan-2-yl-10-triethylsilyloxyspiro[4.5]dec-7-en-4-one
CID 44516379
trans-(2S,3S)-2-(2-bromoprop-2-enyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-ethenylcyclohexan-1-one
CID 146168418
(4R,5R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-1-en-10-one
CID 14395177
4-{[Tert-butyl(dimethyl)silyl]oxy}spiro[4.5]dec-1-en-6-one
CID 14395178
(4R,5S)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-1-en-10-one
CID 14395179
(4S,5S)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-1-en-10-one
CID 99771946
(4S,5R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]dec-1-en-10-one
CID 99771947

Frequently Asked Questions

What is the IUPAC name of (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one?
The IUPAC name of (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one (CID 102275966) is (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one.
What is the SMILES notation for (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one?
The canonical SMILES for (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one is C[C@@H]1C(Br)=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@]12CCCC2=O.
What is the InChIKey of (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one?
The InChIKey is WFPMLXDFLQOXBK-VMGRFDJRSA-N. The full InChI is InChI=1S/C17H29BrO2Si/c1-12-13(18)9-10-15(17(12)11-7-8-14(17)19)20-21(5,6)16(2,3)4/h9,12,15H,7-8,10-11H2,1-6H3/t12-,15-,17+/m1/s1.
What are the key properties of (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one?
(5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one has a molecular weight of 373.41 g/mol, XLogP of 5.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S,10R)-7-bromo-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one is sourced from PubChem (CID 102275966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).