(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol

C21H42O3Si — CID 140923970

IUPAC(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol
SMILESCC(C)=CC(OC[C@@H]1C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H42O3Si/c1-15(2)11-19(20(3,4)5)23-14-16-12-17(22)13-18(16)24-25(9,10)21(6,7)8/h11,16-19,22H,12-14H2,1-10H3/t16-,17+,18-,19?/m0/s1
InChIKeyXBIJQFUCVUECSP-TUVJXNFZSA-N
MW370.65 g/mol
LogP5.55
Rot. Bonds6

About (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol

(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol (PubChem CID 140923970) has the molecular formula C21H42O3Si and a molecular weight of 370.65 g/mol. Its IUPAC name is (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol.

Molecular Properties

Compound Name(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol
PubChem CID140923970
Molecular FormulaC21H42O3Si
Molecular Weight370.65 g/mol
Exact Mass370.29
IUPAC Name(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol
SMILESCC(C)=CC(OC[C@@H]1C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C(C)(C)C
InChIInChI=1S/C21H42O3Si/c1-15(2)11-19(20(3,4)5)23-14-16-12-17(22)13-18(16)24-25(9,10)21(6,7)8/h11,16-19,22H,12-14H2,1-10H3/t16-,17+,18-,19?/m0/s1
InChIKeyXBIJQFUCVUECSP-TUVJXNFZSA-N
XLogP5.55
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.65
LogP ≤ 55.55
H-Bond Donors ≤ 51
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 (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol?
The IUPAC name of (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol (CID 140923970) is (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol.
What is the SMILES notation for (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol?
The canonical SMILES for (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol is CC(C)=CC(OC[C@@H]1C[C@@H](O)C[C@@H]1O[Si](C)(C)C(C)(C)C)C(C)(C)C.
What is the InChIKey of (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol?
The InChIKey is XBIJQFUCVUECSP-TUVJXNFZSA-N. The full InChI is InChI=1S/C21H42O3Si/c1-15(2)11-19(20(3,4)5)23-14-16-12-17(22)13-18(16)24-25(9,10)21(6,7)8/h11,16-19,22H,12-14H2,1-10H3/t16-,17+,18-,19?/m0/s1.
What are the key properties of (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol?
(1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol has a molecular weight of 370.65 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-3-[tert-butyl(dimethyl)silyl]oxy-4-(2,2,5-trimethylhex-4-en-3-yloxymethyl)cyclopentan-1-ol is sourced from PubChem (CID 140923970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).