trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one

C18H36O3Si — CID 11151612

IUPACtrans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one
SMILESCC(C)[Si](O[C@H]1CC(=O)[C@@H](CCCCO)C1)(C(C)C)C(C)C
InChIInChI=1S/C18H36O3Si/c1-13(2)22(14(3)4,15(5)6)21-17-11-16(18(20)12-17)9-7-8-10-19/h13-17,19H,7-12H2,1-6H3/t16-,17+/m0/s1
InChIKeyCFXCQAQYJWMMFT-DLBZAZTESA-N
MW328.57 g/mol
LogP4.69
Rot. Bonds9

About trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one

trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one (PubChem CID 11151612) has the molecular formula C18H36O3Si and a molecular weight of 328.57 g/mol. Its IUPAC name is trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one
PubChem CID11151612
Molecular FormulaC18H36O3Si
Molecular Weight328.57 g/mol
Exact Mass328.24
IUPAC Nametrans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one
SMILESCC(C)[Si](O[C@H]1CC(=O)[C@@H](CCCCO)C1)(C(C)C)C(C)C
InChIInChI=1S/C18H36O3Si/c1-13(2)22(14(3)4,15(5)6)21-17-11-16(18(20)12-17)9-7-8-10-19/h13-17,19H,7-12H2,1-6H3/t16-,17+/m0/s1
InChIKeyCFXCQAQYJWMMFT-DLBZAZTESA-N
XLogP4.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Butyl-4-[butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one
CID 21296226
3-Butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(1-hydroxybutyl)cyclopentan-1-one
CID 21296236
2-[3-[Tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]cyclopentan-1-one
CID 50942723
3-Butyl-4-[tert-butyl(dimethyl)silyl]oxy-2-(4-hydroxybutyl)cyclopentan-1-one
CID 70515187
3-Butyl-4-[butyl(dimethyl)silyl]oxy-2-(4-hydroxybutyl)cyclopentan-1-one
CID 70516869
11-[Tert-butyl(dimethyl)silyl]oxy-1-hydroxy-5-methylundecan-6-one
CID 176357904
(2S,5R,6S)-2-hydroxy-6-[methoxy(dimethyl)silyl]-5-methyldodecan-4-one
CID 10494606
3-[tert-butyl(dimethyl)silyl]oxy-1-[(2S,3R)-3-hydroxy-3-methyl-2-propan-2-ylcyclopentyl]octan-1-one
CID 10971355
(4R,5S,6R,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-hydroxy-4,6,8-trimethylnonan-3-one
CID 11024031
(4R,5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-10-hydroxy-2,4,6-trimethyldecan-3-one
CID 11067932
(2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-undecylcyclopentan-1-one
CID 11280120
(3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-hydroxy-4-methyldodecan-5-one
CID 11325396

Frequently Asked Questions

What is the IUPAC name of trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one?
The IUPAC name of trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one (CID 11151612) is trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one.
What is the SMILES notation for trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one?
The canonical SMILES for trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one is CC(C)[Si](O[C@H]1CC(=O)[C@@H](CCCCO)C1)(C(C)C)C(C)C.
What is the InChIKey of trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one?
The InChIKey is CFXCQAQYJWMMFT-DLBZAZTESA-N. The full InChI is InChI=1S/C18H36O3Si/c1-13(2)22(14(3)4,15(5)6)21-17-11-16(18(20)12-17)9-7-8-10-19/h13-17,19H,7-12H2,1-6H3/t16-,17+/m0/s1.
What are the key properties of trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one?
trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one has a molecular weight of 328.57 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,4R)-2-(4-hydroxybutyl)-4-tri(propan-2-yl)silyloxycyclopentan-1-one is sourced from PubChem (CID 11151612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).