4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol

C21H38O2Si — CID 101067971

IUPAC4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol
SMILESCC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1C1C=CC(C)(O)C1
InChIInChI=1S/C21H38O2Si/c1-15-10-11-17(23-24(8,9)19(2,3)4)20(5,6)18(15)16-12-13-21(7,22)14-16/h10,12-13,16-18,22H,11,14H2,1-9H3/t16?,17-,18-,21?/m0/s1
InChIKeyCGVLXRXWHRUAOQ-KQNFGGRRSA-N
MW350.62 g/mol
LogP5.70
Rot. Bonds3

About 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol

4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol (PubChem CID 101067971) has the molecular formula C21H38O2Si and a molecular weight of 350.62 g/mol. Its IUPAC name is 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol.

Molecular Properties

Compound Name4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol
PubChem CID101067971
Molecular FormulaC21H38O2Si
Molecular Weight350.62 g/mol
Exact Mass350.26
IUPAC Name4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol
SMILESCC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1C1C=CC(C)(O)C1
InChIInChI=1S/C21H38O2Si/c1-15-10-11-17(23-24(8,9)19(2,3)4)20(5,6)18(15)16-12-13-21(7,22)14-16/h10,12-13,16-18,22H,11,14H2,1-9H3/t16?,17-,18-,21?/m0/s1
InChIKeyCGVLXRXWHRUAOQ-KQNFGGRRSA-N
XLogP5.70
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.62
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol?
The IUPAC name of 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol (CID 101067971) is 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol.
What is the SMILES notation for 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol?
The canonical SMILES for 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol is CC1=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H]1C1C=CC(C)(O)C1.
What is the InChIKey of 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol?
The InChIKey is CGVLXRXWHRUAOQ-KQNFGGRRSA-N. The full InChI is InChI=1S/C21H38O2Si/c1-15-10-11-17(23-24(8,9)19(2,3)4)20(5,6)18(15)16-12-13-21(7,22)14-16/h10,12-13,16-18,22H,11,14H2,1-9H3/t16?,17-,18-,21?/m0/s1.
What are the key properties of 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol?
4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol has a molecular weight of 350.62 g/mol, XLogP of 5.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol is sourced from PubChem (CID 101067971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).