(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol

C25H50O4Si — CID 158713982

IUPAC(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESC.CC1=C[C@@H](O)CC(C)(C)[C@H]1O.CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]1O
InChIInChI=1S/C15H30O2Si.C9H16O2.CH4/c1-11-9-12(10-15(5,6)13(11)16)17-18(7,8)14(2,3)4;1-6-4-7(10)5-9(2,3)8(6)11;/h9,12-13,16H,10H2,1-8H3;4,7-8,10-11H,5H2,1-3H3;1H4/t12-,13+;7-,8+;/m11./s1
InChIKeyIJBSIXVANFYLQG-MKQDKYPBSA-N
MW442.76 g/mol
LogP5.83
Rot. Bonds2

About (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol

(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol (PubChem CID 158713982) has the molecular formula C25H50O4Si and a molecular weight of 442.76 g/mol. Its IUPAC name is (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol.

Molecular Properties

Compound Name(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
PubChem CID158713982
Molecular FormulaC25H50O4Si
Molecular Weight442.76 g/mol
Exact Mass442.35
IUPAC Name(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol
SMILESC.CC1=C[C@@H](O)CC(C)(C)[C@H]1O.CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]1O
InChIInChI=1S/C15H30O2Si.C9H16O2.CH4/c1-11-9-12(10-15(5,6)13(11)16)17-18(7,8)14(2,3)4;1-6-4-7(10)5-9(2,3)8(6)11;/h9,12-13,16H,10H2,1-8H3;4,7-8,10-11H,5H2,1-3H3;1H4/t12-,13+;7-,8+;/m11./s1
InChIKeyIJBSIXVANFYLQG-MKQDKYPBSA-N
XLogP5.83
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.76
LogP ≤ 55.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The IUPAC name of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol (CID 158713982) is (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol.
What is the SMILES notation for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The canonical SMILES for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol is C.CC1=C[C@@H](O)CC(C)(C)[C@H]1O.CC1=C[C@@H](O[Si](C)(C)C(C)(C)C)CC(C)(C)[C@H]1O.
What is the InChIKey of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
The InChIKey is IJBSIXVANFYLQG-MKQDKYPBSA-N. The full InChI is InChI=1S/C15H30O2Si.C9H16O2.CH4/c1-11-9-12(10-15(5,6)13(11)16)17-18(7,8)14(2,3)4;1-6-4-7(10)5-9(2,3)8(6)11;/h9,12-13,16H,10H2,1-8H3;4,7-8,10-11H,5H2,1-3H3;1H4/t12-,13+;7-,8+;/m11./s1.
What are the key properties of (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol?
(1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol has a molecular weight of 442.76 g/mol, XLogP of 5.83, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-ol;methane;(1R,4S)-2,6,6-trimethylcyclohex-2-ene-1,4-diol is sourced from PubChem (CID 158713982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).