(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one

C23H36O3 — CID 11842892

IUPAC(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CCCCC)OCc1ccccc1
InChIInChI=1S/C23H36O3/c1-3-5-7-12-16-21-22(26-23(21)24)17-20(15-9-6-4-2)25-18-19-13-10-8-11-14-19/h8,10-11,13-14,20-22H,3-7,9,12,15-18H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyHOYIRUCGYONWKC-FKBYEOEOSA-N
MW360.54 g/mol
LogP6.05
Rot. Bonds14

About (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one

(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one (PubChem CID 11842892) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
PubChem CID11842892
Molecular FormulaC23H36O3
Molecular Weight360.54 g/mol
Exact Mass360.27
IUPAC Name(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one
SMILESCCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CCCCC)OCc1ccccc1
InChIInChI=1S/C23H36O3/c1-3-5-7-12-16-21-22(26-23(21)24)17-20(15-9-6-4-2)25-18-19-13-10-8-11-14-19/h8,10-11,13-14,20-22H,3-7,9,12,15-18H2,1-2H3/t20-,21-,22-/m0/s1
InChIKeyHOYIRUCGYONWKC-FKBYEOEOSA-N
XLogP6.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.54
LogP ≤ 56.05
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'}

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Related Compounds

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 25140503
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 25140207
1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl formate;hydrate
CID 174860425
3-[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl]oxyprop-2-enoic acid
CID 173348168
(3S)-3-hexyl-4-[2-tri(propan-2-yl)silyloxytridecyl]oxetan-2-one
CID 46781698
(3S,4S)-3-hexyl-4-[(2R)-2-hydroxypentadecyl]oxetan-2-one;[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]pentadecan-2-yl] (2S)-2-formamido-3-phenylpropanoate
CID 159387625
(3R)-3-phenylmethoxyoctadecanal
CID 71606936
(3S,4S)-4-nonyl-3-octyloxetan-2-one
CID 146344694
(2S)-2-phenylmethoxyicosan-1-ol
CID 168831191
3-hexadecyl-4-(2-hydroxypropyl)oxetan-2-one
CID 19794812
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 10-amino-10-oxodecanoate
CID 54236955
4-phenylmethoxynonadecan-1-ol
CID 15735676

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one (CID 11842892) is (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one is CCCCCC[C@@H]1C(=O)O[C@H]1C[C@H](CCCCC)OCc1ccccc1.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one?
The InChIKey is HOYIRUCGYONWKC-FKBYEOEOSA-N. The full InChI is InChI=1S/C23H36O3/c1-3-5-7-12-16-21-22(26-23(21)24)17-20(15-9-6-4-2)25-18-19-13-10-8-11-14-19/h8,10-11,13-14,20-22H,3-7,9,12,15-18H2,1-2H3/t20-,21-,22-/m0/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(2S)-2-phenylmethoxyheptyl]oxetan-2-one has a molecular weight of 360.54 g/mol, XLogP of 6.05, 14 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-phenylmethoxyheptyl]oxetan-2-one is sourced from PubChem (CID 11842892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).