(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

C26H46O2Si — CID 134865395

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]-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C[C@@](C)(CC[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)CCC1=O
InChIInChI=1S/C26H46O2Si/c1-18-16-25(7,12-11-20(18)27)13-14-26(8)17-21(19-15-22(26)24(19,5)6)28-29(9,10)23(2,3)4/h16,19,21-22H,11-15,17H2,1-10H3/t19-,21+,22-,25-,26+/m1/s1
InChIKeyCZSMQWSKPMUEQC-GMKCPMMGSA-N
MW418.74 g/mol
LogP7.54
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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-2-en-1-one (PubChem CID 134865395) has the molecular formula C26H46O2Si and a molecular weight of 418.74 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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-2-en-1-one
PubChem CID134865395
Molecular FormulaC26H46O2Si
Molecular Weight418.74 g/mol
Exact Mass418.33
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]-2,4-dimethylcyclohex-2-en-1-one
SMILESCC1=C[C@@](C)(CC[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)CCC1=O
InChIInChI=1S/C26H46O2Si/c1-18-16-25(7,12-11-20(18)27)13-14-26(8)17-21(19-15-22(26)24(19,5)6)28-29(9,10)23(2,3)4/h16,19,21-22H,11-15,17H2,1-10H3/t19-,21+,22-,25-,26+/m1/s1
InChIKeyCZSMQWSKPMUEQC-GMKCPMMGSA-N
XLogP7.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.74
LogP ≤ 57.54
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]-2,4-dimethylcyclohex-2-en-1-one with MolForge

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Launch Full Analysis

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
(4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 11167238
(4aR,4bS,8aR,10aR)-10a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8-trimethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
CID 11223795
(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
(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
(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 53348338
(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-3-prop-2-enyl-4-prop-1-ynyl-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
CID 53348339
(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
(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

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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-2-en-1-one (CID 134865395) 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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-2-en-1-one is CC1=C[C@@](C)(CC[C@@]2(C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H]3C[C@@H]2C3(C)C)CCC1=O.
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]-2,4-dimethylcyclohex-2-en-1-one?
The InChIKey is CZSMQWSKPMUEQC-GMKCPMMGSA-N. The full InChI is InChI=1S/C26H46O2Si/c1-18-16-25(7,12-11-20(18)27)13-14-26(8)17-21(19-15-22(26)24(19,5)6)28-29(9,10)23(2,3)4/h16,19,21-22H,11-15,17H2,1-10H3/t19-,21+,22-,25-,26+/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]-2,4-dimethylcyclohex-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]-2,4-dimethylcyclohex-2-en-1-one has a molecular weight of 418.74 g/mol, XLogP of 7.54, 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]-2,4-dimethylcyclohex-2-en-1-one is sourced from PubChem (CID 134865395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).