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

C20H40O3Si — CID 134835026

IUPAC4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@]1(CO)CCC(C)O
InChIInChI=1S/C20H40O3Si/c1-15-12-17(23-24(8,9)18(3,4)5)13-19(6,7)20(15,14-21)11-10-16(2)22/h12,16-17,21-22H,10-11,13-14H2,1-9H3/t16?,17?,20-/m0/s1
InChIKeyIZPMKUCWXSFAQE-UHYCVJNDSA-N
MW356.62 g/mol
LogP4.89
Rot. Bonds6

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

4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol (PubChem CID 134835026) has the molecular formula C20H40O3Si and a molecular weight of 356.62 g/mol. Its IUPAC name is 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol.

Molecular Properties

Compound Name4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
PubChem CID134835026
Molecular FormulaC20H40O3Si
Molecular Weight356.62 g/mol
Exact Mass356.27
IUPAC Name4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol
SMILESCC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@]1(CO)CCC(C)O
InChIInChI=1S/C20H40O3Si/c1-15-12-17(23-24(8,9)18(3,4)5)13-19(6,7)20(15,14-21)11-10-16(2)22/h12,16-17,21-22H,10-11,13-14H2,1-9H3/t16?,17?,20-/m0/s1
InChIKeyIZPMKUCWXSFAQE-UHYCVJNDSA-N
XLogP4.89
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The IUPAC name of 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol (CID 134835026) is 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol.
What is the SMILES notation for 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The canonical SMILES for 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol is CC1=CC(O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@]1(CO)CCC(C)O.
What is the InChIKey of 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
The InChIKey is IZPMKUCWXSFAQE-UHYCVJNDSA-N. The full InChI is InChI=1S/C20H40O3Si/c1-15-12-17(23-24(8,9)18(3,4)5)13-19(6,7)20(15,14-21)11-10-16(2)22/h12,16-17,21-22H,10-11,13-14H2,1-9H3/t16?,17?,20-/m0/s1.
What are the key properties of 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol?
4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol has a molecular weight of 356.62 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-4-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-2,6,6-trimethylcyclohex-2-en-1-yl]butan-2-ol is sourced from PubChem (CID 134835026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).