[(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate

C21H40O3Si — CID 11025023

IUPAC[(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@@H]1CC[C@](C)(CCO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C21H40O3Si/c1-15(2)18-11-12-21(8,19(16(18)3)24-17(4)22)13-14-23-25(9,10)20(5,6)7/h16,18-19H,1,11-14H2,2-10H3/t16-,18-,19+,21+/m0/s1
InChIKeyJHDXDHDSYCAMAT-XFIJJGBISA-N
MW368.63 g/mol
LogP5.96
Rot. Bonds6

About [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate

[(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate (PubChem CID 11025023) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate.

Molecular Properties

Compound Name[(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate
PubChem CID11025023
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Name[(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate
SMILESC=C(C)[C@@H]1CC[C@](C)(CCO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H]1C
InChIInChI=1S/C21H40O3Si/c1-15(2)18-11-12-21(8,19(16(18)3)24-17(4)22)13-14-23-25(9,10)20(5,6)7/h16,18-19H,1,11-14H2,2-10H3/t16-,18-,19+,21+/m0/s1
InChIKeyJHDXDHDSYCAMAT-XFIJJGBISA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S,4S,4aS)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]propan-2-yl acetate
CID 11794965
[(4R,7aS)-5-[(1R,2S,4S)-4-acetyloxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
CID 57890590
[(3aR,4R,5R,7aS)-5-[(1S,2R,4S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 158142217
[(1S,2R)-2-[(7aS)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl]methyl acetate
CID 173771539
[(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4,7a-dimethyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methylcyclohexyl] acetate
CID 174118544
[5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-1-en-3-yl] acetate
CID 11069280
[(E)-5-[(1R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylpent-2-enyl] acetate
CID 11090534
3-[(1S,4R,4aR,8aR)-1,8a-dimethyl-5-methylidene-4-triethylsilyloxy-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-yl]propyl acetate
CID 46216956
[(1S,4aR,6S,8aS)-5,5,8a-trimethyl-2-methylidene-6-trimethylsilyloxy-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 51003077
[(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl acetate
CID 51003078
[(1R,2S,3S)-2-[3-[tert-butyl(dimethyl)silyl]oxy-4-methylpent-4-enyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
CID 56595614
[(1R,2R,3S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-hydroxy-2-methyl-6-methylidenecyclohexyl]methyl acetate
CID 102574030

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate?
The IUPAC name of [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate (CID 11025023) is [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate.
What is the SMILES notation for [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate?
The canonical SMILES for [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate is C=C(C)[C@@H]1CC[C@](C)(CCO[Si](C)(C)C(C)(C)C)[C@H](OC(C)=O)[C@H]1C.
What is the InChIKey of [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate?
The InChIKey is JHDXDHDSYCAMAT-XFIJJGBISA-N. The full InChI is InChI=1S/C21H40O3Si/c1-15(2)18-11-12-21(8,19(16(18)3)24-17(4)22)13-14-23-25(9,10)20(5,6)7/h16,18-19H,1,11-14H2,2-10H3/t16-,18-,19+,21+/m0/s1.
What are the key properties of [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate?
[(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate has a molecular weight of 368.63 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5R,6S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-2,6-dimethyl-5-prop-1-en-2-ylcyclohexyl] acetate is sourced from PubChem (CID 11025023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).