(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one

C25H44O2Si — CID 11246714

IUPAC(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(C)[C@@H]2C[C@H]1[C@@](C)(CC[C@]1(C)C=CC(=O)CC1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O2Si/c1-22(2,3)28(8,9)27-20-17-25(7,21-16-19(20)23(21,4)5)15-14-24(6)12-10-18(26)11-13-24/h10,12,19-21H,11,13-17H2,1-9H3/t19-,20+,21-,24-,25+/m1/s1
InChIKeyFIGHIFMJWSCMDJ-RMWGXBEESA-N
MW404.71 g/mol
LogP7.15
Rot. Bonds5

About (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one

(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one (PubChem CID 11246714) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
PubChem CID11246714
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
SMILESCC1(C)[C@@H]2C[C@H]1[C@@](C)(CC[C@]1(C)C=CC(=O)CC1)C[C@@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H44O2Si/c1-22(2,3)28(8,9)27-20-17-25(7,21-16-19(20)23(21,4)5)15-14-24(6)12-10-18(26)11-13-24/h10,12,19-21H,11,13-17H2,1-9H3/t19-,20+,21-,24-,25+/m1/s1
InChIKeyFIGHIFMJWSCMDJ-RMWGXBEESA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one with MolForge

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Related Compounds

(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
21-Methyl-11beta-(trimethylsiloxy)-pregna-1,4,16-trien-3,20-dione
CID 10573746
11beta-Trimethylsilyloxy-1,4,16-pregnatriene-3,20-dione
CID 11079860
(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 12149919
O-[(1S,2S,4S,5S)-4,6,6-trimethyl-4-[2-[(1S)-1-methyl-4-oxocyclohex-2-en-1-yl]ethyl]-2-bicyclo[3.1.1]heptanyl] methylsulfanylmethanethioate
CID 12047975
(4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 53348336
(1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione
CID 102130935
(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one
CID 134848607
(4R)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
CID 134865170
(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-2,4-dimethylcyclohex-2-en-1-one
CID 134865395
(4S)-4-[2-[(1S,2S,4S,5S)-4-hydroxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
CID 134889058
(4bS,7S,8aR,10aS)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 135019576

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
The IUPAC name of (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one (CID 11246714) is (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one.
What is the SMILES notation for (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
The canonical SMILES for (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one is CC1(C)[C@@H]2C[C@H]1[C@@](C)(CC[C@]1(C)C=CC(=O)CC1)C[C@@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
The InChIKey is FIGHIFMJWSCMDJ-RMWGXBEESA-N. The full InChI is InChI=1S/C25H44O2Si/c1-22(2,3)28(8,9)27-20-17-25(7,21-16-19(20)23(21,4)5)15-14-24(6)12-10-18(26)11-13-24/h10,12,19-21H,11,13-17H2,1-9H3/t19-,20+,21-,24-,25+/m1/s1.
What are the key properties of (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one?
(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one has a molecular weight of 404.71 g/mol, XLogP of 7.15, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one is sourced from PubChem (CID 11246714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).