methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate

C16H30O3Si — CID 134983703

IUPACmethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C16H30O3Si/c1-15(2,3)20(6,7)19-13-8-10-16(4,11-9-13)12-14(17)18-5/h8,10,13H,9,11-12H2,1-7H3/t13-,16+/m1/s1
InChIKeyICPKBXZUTGETFD-CJNGLKHVSA-N
MW298.50 g/mol
LogP4.30
Rot. Bonds4

About methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate

methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate (PubChem CID 134983703) has the molecular formula C16H30O3Si and a molecular weight of 298.50 g/mol. Its IUPAC name is methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
PubChem CID134983703
Molecular FormulaC16H30O3Si
Molecular Weight298.50 g/mol
Exact Mass298.20
IUPAC Namemethyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
SMILESCOC(=O)C[C@@]1(C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C16H30O3Si/c1-15(2,3)20(6,7)19-13-8-10-16(4,11-9-13)12-14(17)18-5/h8,10,13H,9,11-12H2,1-7H3/t13-,16+/m1/s1
InChIKeyICPKBXZUTGETFD-CJNGLKHVSA-N
XLogP4.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.50
LogP ≤ 54.30
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

(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
propan-2-yl 2-[(1R)-1-(3-trimethylsilylprop-1-en-2-yl)cyclopent-2-en-1-yl]acetate
CID 11055083
methyl 2-[(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 11109321
2-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-ethenylcyclohex-2-en-1-yl]acetaldehyde
CID 12132480
(13s,9z,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 12988293
methyl (E,2R,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720960
methyl (E,2S,5R)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxyhex-3-enoate
CID 15720961
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-2-propylhex-3-enoate
CID 15921986
methyl (E)-2-butyl-5-[tert-butyl(dimethyl)silyl]oxy-2-methylhex-3-enoate
CID 15921989
methyl 2-[(1R,4S)-2-butyl-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate
CID 101050724
methyl (E)-3,3-dimethyl-6-trimethylsilylnon-7-enoate
CID 102450626
Methyl 10-trimethylsilyloxy-8-octadecenoate
CID 129726707

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate (CID 134983703) is methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate is COC(=O)C[C@@]1(C)C=C[C@@H](O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
The InChIKey is ICPKBXZUTGETFD-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H30O3Si/c1-15(2,3)20(6,7)19-13-8-10-16(4,11-9-13)12-14(17)18-5/h8,10,13H,9,11-12H2,1-7H3/t13-,16+/m1/s1.
What are the key properties of methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate?
methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate has a molecular weight of 298.50 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-methylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 134983703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).