2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one

C17H32O3Si — CID 135019853

IUPAC2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
SMILESC/C=C/[C@@H](CC(O)C1CCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-9-13(20-21(5,6)17(2,3)4)12-16(19)14-10-8-11-15(14)18/h7,9,13-14,16,19H,8,10-12H2,1-6H3/b9-7+/t13-,14?,16?/m0/s1
InChIKeyJCEQWKIHWKFYAP-SKHQSEOMSA-N
MW312.53 g/mol
LogP4.07
Rot. Bonds6

About 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one

2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one (PubChem CID 135019853) has the molecular formula C17H32O3Si and a molecular weight of 312.53 g/mol. Its IUPAC name is 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
PubChem CID135019853
Molecular FormulaC17H32O3Si
Molecular Weight312.53 g/mol
Exact Mass312.21
IUPAC Name2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one
SMILESC/C=C/[C@@H](CC(O)C1CCCC1=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H32O3Si/c1-7-9-13(20-21(5,6)17(2,3)4)12-16(19)14-10-8-11-15(14)18/h7,9,13-14,16,19H,8,10-12H2,1-6H3/b9-7+/t13-,14?,16?/m0/s1
InChIKeyJCEQWKIHWKFYAP-SKHQSEOMSA-N
XLogP4.07
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.53
LogP ≤ 54.07
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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Launch Full Analysis

Related Compounds

2-(Cyclohexyl(hydroxy)methyl)-3-(4-((triisopropylsilyl)oxy)-1-butenyl)cyclopentanone
CID 5469502
2-[(E)-3-[tert-butyl(dimethyl)silyl]oxyhex-4-enoyl]cyclopentan-1-one
CID 11529682
(2R,4S,8E,10E)-7-hydroxy-2,4-dimethyl-1-triethylsilyloxydodeca-8,10-dien-5-one
CID 11703131
(3aR,4R,6S,9E,12aR)-4-hydroxy-6,12a-dimethyl-8-triethylsilyloxy-1,2,3a,4,5,6,7,8,11,12-decahydrocyclopenta[11]annulen-3-one
CID 25112425
2-[(E,2R,3R)-1-hydroxy-2-propan-2-yl-3-triethylsilyloxyhex-4-enyl]cyclopentan-1-one
CID 44516075
2-[(E,2S,3R)-2-propan-2-yl-3-triethylsilyloxyhex-4-enoyl]cyclopentan-1-one
CID 44516375
(2R,3R,4R)-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-hydroxy-2-(7-hydroxyheptyl)cyclopentan-1-one
CID 134870748
(E,3R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-2-methyldec-8-en-5-one
CID 134904239
(4S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
CID 134904240
(4R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,8-dimethyl-6-methylidenenonan-3-one
CID 134904560
2-[(Z)-3-hydroxy-7-trimethylsilylhept-4-en-6-ynoyl]cyclopentan-1-one
CID 135015874
2-[(Z)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyundec-4-en-6-ynyl]cyclopentan-1-one
CID 135016357

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one?
The IUPAC name of 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one (CID 135019853) is 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one.
What is the SMILES notation for 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one?
The canonical SMILES for 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one is C/C=C/[C@@H](CC(O)C1CCCC1=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one?
The InChIKey is JCEQWKIHWKFYAP-SKHQSEOMSA-N. The full InChI is InChI=1S/C17H32O3Si/c1-7-9-13(20-21(5,6)17(2,3)4)12-16(19)14-10-8-11-15(14)18/h7,9,13-14,16,19H,8,10-12H2,1-6H3/b9-7+/t13-,14?,16?/m0/s1.
What are the key properties of 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one?
2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one has a molecular weight of 312.53 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyhex-4-enyl]cyclopentan-1-one is sourced from PubChem (CID 135019853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).