[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate

C21H38O4Si — CID 11058065

IUPAC[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C21H38O4Si/c1-14(22)11-12-17-15(2)18(25-26(9,10)20(4,5)6)13-19(21(17,7)8)24-16(3)23/h17-19H,2,11-13H2,1,3-10H3/t17-,18+,19+/m1/s1
InChIKeyPZZPKLCFKNFUGZ-QYZOEREBSA-N
MW382.62 g/mol
LogP5.28
Rot. Bonds6

About [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate

[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate (PubChem CID 11058065) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate.

Molecular Properties

Compound Name[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate
PubChem CID11058065
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Name[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate
SMILESC=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C(C)(C)[C@@H]1CCC(C)=O
InChIInChI=1S/C21H38O4Si/c1-14(22)11-12-17-15(2)18(25-26(9,10)20(4,5)6)13-19(21(17,7)8)24-16(3)23/h17-19H,2,11-13H2,1,3-10H3/t17-,18+,19+/m1/s1
InChIKeyPZZPKLCFKNFUGZ-QYZOEREBSA-N
XLogP5.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-methyl (3R,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-hydroxy-4-methylidenecyclohexane-1-carboxylate
CID 91867254
[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] acetate
CID 54211622
[(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
[3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclohexyl] acetate
CID 21335008
[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-1,2,3,3a,4,5,6,7-octahydroinden-1-yl] acetate
CID 15168730
methyl 2-[(3R,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methylidenecyclohexylidene]acetate
CID 10622375
(2S,4R,6R)-2,4-bis[[tert-butyl(dimethyl)silyl]oxy]-6-(hydroxymethyl)cyclohexan-1-one
CID 11047381
[(1S,4R)-4-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] acetate
CID 10978542
(1R,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-4-methylidenecyclohexane-1,3-diol
CID 89472494
[(1R,2R,3S,4S,5S,6R,7R,8R)-2,3,4,5-tetraacetyloxy-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-8-(hydroxymethyl)cyclooctyl] acetate
CID 25258188
methyl (1S,4aS,5R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1,4a-dimethyl-6-methylidene-5-[(Z)-3-oxobut-1-enyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylate
CID 100943967
3-[(1R,2R,3S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-(7-oxooctyl)cyclopentyl]propanal
CID 59075699

Frequently Asked Questions

What is the IUPAC name of [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate?
The IUPAC name of [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate (CID 11058065) is [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate.
What is the SMILES notation for [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate?
The canonical SMILES for [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate is C=C1[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H](OC(C)=O)C(C)(C)[C@@H]1CCC(C)=O.
What is the InChIKey of [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate?
The InChIKey is PZZPKLCFKNFUGZ-QYZOEREBSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-14(22)11-12-17-15(2)18(25-26(9,10)20(4,5)6)13-19(21(17,7)8)24-16(3)23/h17-19H,2,11-13H2,1,3-10H3/t17-,18+,19+/m1/s1.
What are the key properties of [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate?
[(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate has a molecular weight of 382.62 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-4-methylidene-3-(3-oxobutyl)cyclohexyl] acetate is sourced from PubChem (CID 11058065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).