(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one

C24H40O2Si — CID 101108021

IUPAC(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one
SMILESC=C1CCCC[C@]12[C@H]1C[C@H]([C@@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C=C1C
InChIInChI=1S/C24H40O2Si/c1-16-14-20(25)23(6,7)19-15-18(16)24(13-11-10-12-17(24)2)21(19)26-27(8,9)22(3,4)5/h14,18-19,21H,2,10-13,15H2,1,3-9H3/t18-,19+,21-,24+/m0/s1
InChIKeyNJWOKUGTCIUZHG-FPRSRYDQSA-N
MW388.67 g/mol
LogP6.68
Rot. Bonds2

About (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one

(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one (PubChem CID 101108021) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one
PubChem CID101108021
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one
SMILESC=C1CCCC[C@]12[C@H]1C[C@H]([C@@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C=C1C
InChIInChI=1S/C24H40O2Si/c1-16-14-20(25)23(6,7)19-15-18(16)24(13-11-10-12-17(24)2)21(19)26-27(8,9)22(3,4)5/h14,18-19,21H,2,10-13,15H2,1,3-9H3/t18-,19+,21-,24+/m0/s1
InChIKeyNJWOKUGTCIUZHG-FPRSRYDQSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one with MolForge

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Related Compounds

tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
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CID 135037738
2-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexan-1-one
CID 67592134
3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-5-methylidenecyclohexene-1-carbaldehyde
CID 11022793
(3aR,7aS)-4,4,7-trimethyl-2,3,3a,7a-tetrahydro-1H-inden-5-one
CID 130765269
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(1S,5S,9S,14R)-14-[tert-butyl(dimethyl)silyl]oxytricyclo[7.4.1.01,5]tetradecane-4,6-dione
CID 99771800
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CID 10689364
(4aR,5R,6S,8S)-8-bromo-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10905169
trans-(9R,11R)-9-[tert-butyl(dimethyl)silyl]oxy-8-methylidene-11-phenyl-oxacycloundecan-2-one
CID 56603590
[(1R,4R,13S)-13-[tert-butyl(dimethyl)silyl]oxy-12,15,15-trimethyl-9-methylidene-2-oxo-4-tricyclo[9.3.1.03,8]pentadeca-3(8),11-dienyl] acetate
CID 11026892
(1S,10S,12S,14S,16R)-16-[tert-butyl(dimethyl)silyl]oxy-5,13-dioxatetracyclo[8.5.1.01,7.012,14]hexadec-6-en-4-one
CID 125034934

Frequently Asked Questions

What is the IUPAC name of (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one?
The IUPAC name of (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one (CID 101108021) is (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one.
What is the SMILES notation for (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one?
The canonical SMILES for (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one is C=C1CCCC[C@]12[C@H]1C[C@H]([C@@H]2O[Si](C)(C)C(C)(C)C)C(C)(C)C(=O)C=C1C.
What is the InChIKey of (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one?
The InChIKey is NJWOKUGTCIUZHG-FPRSRYDQSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-16-14-20(25)23(6,7)19-15-18(16)24(13-11-10-12-17(24)2)21(19)26-27(8,9)22(3,4)5/h14,18-19,21H,2,10-13,15H2,1,3-9H3/t18-,19+,21-,24+/m0/s1.
What are the key properties of (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one?
(1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one has a molecular weight of 388.67 g/mol, XLogP of 6.68, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S,7S,8S)-8-[tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethyl-2'-methylidenespiro[bicyclo[4.2.1]non-4-ene-7,1'-cyclohexane]-3-one is sourced from PubChem (CID 101108021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).