(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol

C15H26O2Si — CID 11254149

IUPAC(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)C1
InChIInChI=1S/C15H26O2Si/c1-8-12-9-13(16)10-14(11(12)2)17-18(6,7)15(3,4)5/h1,13-14,16H,9-10H2,2-7H3/t13-,14-/m0/s1
InChIKeyRFSMRNNKLKAWHP-KBPBESRZSA-N
MW266.46 g/mol
LogP3.48
Rot. Bonds2

About (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol

(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol (PubChem CID 11254149) has the molecular formula C15H26O2Si and a molecular weight of 266.46 g/mol. Its IUPAC name is (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol
PubChem CID11254149
Molecular FormulaC15H26O2Si
Molecular Weight266.46 g/mol
Exact Mass266.17
IUPAC Name(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol
SMILESC#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)C1
InChIInChI=1S/C15H26O2Si/c1-8-12-9-13(16)10-14(11(12)2)17-18(6,7)15(3,4)5/h1,13-14,16H,9-10H2,2-7H3/t13-,14-/m0/s1
InChIKeyRFSMRNNKLKAWHP-KBPBESRZSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.46
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-[5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 13991703
(Z,3R)-7-[tert-butyl(dimethyl)silyl]oxy-5,6-dimethylhept-5-en-1-yn-3-ol
CID 11425656
1-(2-Ethynylcyclopenten-1-yl)-4-trimethylsilylbut-2-yn-1-ol
CID 134884576
(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol
CID 10967467
butyl-[(1S,5R)-5-[butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 9821254
(3S,5R)-3,5-Bis[[dimethyl(1,1-dimethylethyl)silyl]oxy]-1-ethinyl-2-methyl-1-cyclohexene
CID 11740532
(1R,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
CID 13873247
tert-butyl-[(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methyl-6-methylidenecyclohex-2-en-1-yl]oxy-dimethylsilane
CID 89461075
(1R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methyl-6-methylidenecyclohex-3-en-1-ol
CID 173668884
tert-butyl-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-2-methylcyclohex-2-en-1-yl]oxy-dimethylsilane
CID 10068367
(1R,3R)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
CID 10103340
(1S,3S)-5-ethynyl-4-methylcyclohex-4-ene-1,3-diol
CID 10103341

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol?
The IUPAC name of (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol (CID 11254149) is (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol?
The canonical SMILES for (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol is C#CC1=C(C)[C@@H](O[Si](C)(C)C(C)(C)C)C[C@@H](O)C1.
What is the InChIKey of (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol?
The InChIKey is RFSMRNNKLKAWHP-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26O2Si/c1-8-12-9-13(16)10-14(11(12)2)17-18(6,7)15(3,4)5/h1,13-14,16H,9-10H2,2-7H3/t13-,14-/m0/s1.
What are the key properties of (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol?
(1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol has a molecular weight of 266.46 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-ethynyl-4-methylcyclohex-3-en-1-ol is sourced from PubChem (CID 11254149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).