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

C21H34O2Si — CID 134885322

IUPAC(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one
SMILESCC#CC#CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC
InChIInChI=1S/C21H34O2Si/c1-8-10-12-13-15-17-18(14-11-9-2)20(16-19(17)22)23-24(6,7)21(3,4)5/h17-18,20H,9,11,14-16H2,1-7H3/t17-,18-,20-/m1/s1
InChIKeyKJTNVNRJPBUKIC-QWFCFKBJSA-N
MW346.59 g/mol
LogP5.19
Rot. Bonds6

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

(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one (PubChem CID 134885322) has the molecular formula C21H34O2Si and a molecular weight of 346.59 g/mol. Its IUPAC name is (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one.

Molecular Properties

Compound Name(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one
PubChem CID134885322
Molecular FormulaC21H34O2Si
Molecular Weight346.59 g/mol
Exact Mass346.23
IUPAC Name(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one
SMILESCC#CC#CC[C@H]1C(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H]1CCCC
InChIInChI=1S/C21H34O2Si/c1-8-10-12-13-15-17-18(14-11-9-2)20(16-19(17)22)23-24(6,7)21(3,4)5/h17-18,20H,9,11,14-16H2,1-7H3/t17-,18-,20-/m1/s1
InChIKeyKJTNVNRJPBUKIC-QWFCFKBJSA-N
XLogP5.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.59
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-hydroxyoct-1-enyl]-2-(3-trimethylsilylprop-2-ynyl)cyclopentan-1-one
CID 10343773
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
cis-(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]cyclohexan-1-one
CID 91867075
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[(2R)-heptan-2-yl]pyrrolidin-2-one
CID 10733992
(3S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-(3-trimethylsilylprop-2-ynyl)oxolan-2-one
CID 11267379
(4S,5S,6aS)-3-butyl-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 11048429
7-[(1S,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-formyl-5-oxocyclopentyl]heptanoic acid
CID 18594733
(3S,3aR,5S,6R,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-5,6-dihydroxy-2,3,3a,4,5,6,7,7a-octahydroinden-1-one
CID 11558490
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-6,7-dimethylbicyclo[3.2.1]octan-2-one
CID 102300600
4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 70506808
(NE)-N-[(2R,3R)-2-butyl-3-[tert-butyl(dimethyl)silyl]oxycyclohexylidene]hydroxylamine
CID 25178808
(2R,3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[4-[1-[tert-butyl(dimethyl)silyl]oxyhexyl]phenyl]-2-prop-2-enylcyclopentan-1-one
CID 146031623

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one?
The IUPAC name of (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one (CID 134885322) is (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one.
What is the SMILES notation for (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one?
The canonical SMILES for (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one is CC#CC#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-hexa-2,4-diynylcyclopentan-1-one?
The InChIKey is KJTNVNRJPBUKIC-QWFCFKBJSA-N. The full InChI is InChI=1S/C21H34O2Si/c1-8-10-12-13-15-17-18(14-11-9-2)20(16-19(17)22)23-24(6,7)21(3,4)5/h17-18,20H,9,11,14-16H2,1-7H3/t17-,18-,20-/m1/s1.
What are the key properties of (2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one?
(2R,3R,4R)-3-butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-hexa-2,4-diynylcyclopentan-1-one has a molecular weight of 346.59 g/mol, XLogP of 5.19, 6 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-hexa-2,4-diynylcyclopentan-1-one is sourced from PubChem (CID 134885322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).