(1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol

C19H38O2Si — CID 132551505

IUPAC(1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(CC[C@@H](C)O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](O)CC1
InChIInChI=1S/C19H38O2Si/c1-14-10-13-17(20)19(6,7)16(14)12-11-15(2)21-22(8,9)18(3,4)5/h15,17,20H,10-13H2,1-9H3/t15-,17+/m1/s1
InChIKeyNDDYSDUBUMMHFV-WBVHZDCISA-N
MW326.60 g/mol
LogP5.67
Rot. Bonds5

About (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol

(1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol (PubChem CID 132551505) has the molecular formula C19H38O2Si and a molecular weight of 326.60 g/mol. Its IUPAC name is (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol.

Molecular Properties

Compound Name(1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol
PubChem CID132551505
Molecular FormulaC19H38O2Si
Molecular Weight326.60 g/mol
Exact Mass326.26
IUPAC Name(1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol
SMILESCC1=C(CC[C@@H](C)O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](O)CC1
InChIInChI=1S/C19H38O2Si/c1-14-10-13-17(20)19(6,7)16(14)12-11-15(2)21-22(8,9)18(3,4)5/h15,17,20H,10-13H2,1-9H3/t15-,17+/m1/s1
InChIKeyNDDYSDUBUMMHFV-WBVHZDCISA-N
XLogP5.67
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.60
LogP ≤ 55.67
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 (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The IUPAC name of (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol (CID 132551505) is (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol.
What is the SMILES notation for (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The canonical SMILES for (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol is CC1=C(CC[C@@H](C)O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](O)CC1.
What is the InChIKey of (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
The InChIKey is NDDYSDUBUMMHFV-WBVHZDCISA-N. The full InChI is InChI=1S/C19H38O2Si/c1-14-10-13-17(20)19(6,7)16(14)12-11-15(2)21-22(8,9)18(3,4)5/h15,17,20H,10-13H2,1-9H3/t15-,17+/m1/s1.
What are the key properties of (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol?
(1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol has a molecular weight of 326.60 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-2,2,4-trimethylcyclohex-3-en-1-ol is sourced from PubChem (CID 132551505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).