(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one

C23H42O2Si — CID 15236778

IUPAC(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one
SMILESCCCCCC#CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC
InChIInChI=1S/C23H42O2Si/c1-8-10-12-13-14-15-17-19-20(16-11-9-2)22(18-21(19)24)25-26(6,7)23(3,4)5/h19-20,22H,8-13,16-18H2,1-7H3/t19-,20-,22-/m1/s1
InChIKeyZHBQYRYJXKYYQN-KCZVDYSFSA-N
MW378.67 g/mol
LogP6.75
Rot. Bonds9

About (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one

(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one (PubChem CID 15236778) has the molecular formula C23H42O2Si and a molecular weight of 378.67 g/mol. Its IUPAC name is (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one
PubChem CID15236778
Molecular FormulaC23H42O2Si
Molecular Weight378.67 g/mol
Exact Mass378.30
IUPAC Name(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one
SMILESCCCCCC#CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC
InChIInChI=1S/C23H42O2Si/c1-8-10-12-13-14-15-17-19-20(16-11-9-2)22(18-21(19)24)25-26(6,7)23(3,4)5/h19-20,22H,8-13,16-18H2,1-7H3/t19-,20-,22-/m1/s1
InChIKeyZHBQYRYJXKYYQN-KCZVDYSFSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.67
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one (CID 15236778) is (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one is CCCCCC#CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC.
What is the InChIKey of (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one?
The InChIKey is ZHBQYRYJXKYYQN-KCZVDYSFSA-N. The full InChI is InChI=1S/C23H42O2Si/c1-8-10-12-13-14-15-17-19-20(16-11-9-2)22(18-21(19)24)25-26(6,7)23(3,4)5/h19-20,22H,8-13,16-18H2,1-7H3/t19-,20-,22-/m1/s1.
What are the key properties of (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one?
(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one has a molecular weight of 378.67 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-oct-2-ynylcyclopentan-1-one is sourced from PubChem (CID 15236778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).