2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol

C16H32O2Si — CID 10880626

IUPAC2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol
SMILESCC1=CC[C@H](C(C)(C)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O2Si/c1-12-9-10-13(16(5,6)17)11-14(12)18-19(7,8)15(2,3)4/h9,13-14,17H,10-11H2,1-8H3/t13-,14+/m0/s1
InChIKeyDATXUDUHLBTZNZ-UONOGXRCSA-N
MW284.52 g/mol
LogP4.50
Rot. Bonds3

About 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol

2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol (PubChem CID 10880626) has the molecular formula C16H32O2Si and a molecular weight of 284.52 g/mol. Its IUPAC name is 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol
PubChem CID10880626
Molecular FormulaC16H32O2Si
Molecular Weight284.52 g/mol
Exact Mass284.22
IUPAC Name2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol
SMILESCC1=CC[C@H](C(C)(C)O)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C16H32O2Si/c1-12-9-10-13(16(5,6)17)11-14(12)18-19(7,8)15(2,3)4/h9,13-14,17H,10-11H2,1-8H3/t13-,14+/m0/s1
InChIKeyDATXUDUHLBTZNZ-UONOGXRCSA-N
XLogP4.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.52
LogP ≤ 54.50
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 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol?
The IUPAC name of 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol (CID 10880626) is 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol.
What is the SMILES notation for 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol?
The canonical SMILES for 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol is CC1=CC[C@H](C(C)(C)O)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol?
The InChIKey is DATXUDUHLBTZNZ-UONOGXRCSA-N. The full InChI is InChI=1S/C16H32O2Si/c1-12-9-10-13(16(5,6)17)11-14(12)18-19(7,8)15(2,3)4/h9,13-14,17H,10-11H2,1-8H3/t13-,14+/m0/s1.
What are the key properties of 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol?
2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol has a molecular weight of 284.52 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohex-3-en-1-yl]propan-2-ol is sourced from PubChem (CID 10880626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).