(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one

C25H50O3Si — CID 11844300

IUPAC(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CCCCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H50O3Si/c1-9-11-13-15-17-23-24(27-25(23)26)18-22(16-14-12-10-2)28-29(19(3)4,20(5)6)21(7)8/h19-24H,9-18H2,1-8H3/t22-,23-,24-/m0/s1
InChIKeyQNVQKPJWSMGADD-HJOGWXRNSA-N
MW426.76 g/mol
LogP8.03
Rot. Bonds16

About (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one

(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one (PubChem CID 11844300) has the molecular formula C25H50O3Si and a molecular weight of 426.76 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
PubChem CID11844300
Molecular FormulaC25H50O3Si
Molecular Weight426.76 g/mol
Exact Mass426.35
IUPAC Name(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CCCCC)O[Si](C(C)C)(C(C)C)C(C)C
InChIInChI=1S/C25H50O3Si/c1-9-11-13-15-17-23-24(27-25(23)26)18-22(16-14-12-10-2)28-29(19(3)4,20(5)6)21(7)8/h19-24H,9-18H2,1-8H3/t22-,23-,24-/m0/s1
InChIKeyQNVQKPJWSMGADD-HJOGWXRNSA-N
XLogP8.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 58.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

4-Methylpentanoic Acid (1S)-1-[[(2S,3S-3-Hexyl-4-oxo-2-oxetanyl]methyl]dodecyl Ester
CID 25140054
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl hexadecanoate
CID 53376130
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl heptanoate
CID 53376236
(2S)-1-[(2S,3S)-3-Hexyl-4-oxooxetan-2-yl]tridecan-2-yl acetate
CID 53376238
(3S,4S)-4-[(S)-2-(tert-butyldimethylsiloxy)tridecyl]-3-hexyl-2-oxetanone
CID 11583592
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
(3R,5S,6S)-6-[(2S)-1-[tert-butyl(dimethyl)silyl]oxybutan-2-yl]-3,5-dimethyloxan-2-one
CID 10615212
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(3R,4S)-4-[(2R)-2-[tert-butyl(dimethyl)silyl]oxytridecyl]-3-hexyl-3-trimethylsilyloxetan-2-one
CID 10929596
(2S)-2-[(2S,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-8-oxooxocan-2-yl]propanal
CID 11142047
ethyl (3S,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-4,6-dimethylheptanoate
CID 11174970
(2S,3S,5R)-2-hexyl-3-hydroxy-5-((triisopropylsilyl)oxy)hexadecanoic acid
CID 11353049

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one (CID 11844300) is (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one is CCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CCCCC)O[Si](C(C)C)(C(C)C)C(C)C.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one?
The InChIKey is QNVQKPJWSMGADD-HJOGWXRNSA-N. The full InChI is InChI=1S/C25H50O3Si/c1-9-11-13-15-17-23-24(27-25(23)26)18-22(16-14-12-10-2)28-29(19(3)4,20(5)6)21(7)8/h19-24H,9-18H2,1-8H3/t22-,23-,24-/m0/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one has a molecular weight of 426.76 g/mol, XLogP of 8.03, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-hexyl-4-[(2S)-2-tri(propan-2-yl)silyloxyheptyl]oxetan-2-one is sourced from PubChem (CID 11844300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).