(3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one

C23H36O4 — CID 45100481

IUPAC(3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one
SMILESCCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/m0/s1
InChIKeyASVWFAVGLYUDFD-PMACEKPBSA-N
MW376.54 g/mol
LogP5.71
Rot. Bonds14

About (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one

(3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one (PubChem CID 45100481) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one
PubChem CID45100481
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one
SMILESCCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/m0/s1
InChIKeyASVWFAVGLYUDFD-PMACEKPBSA-N
XLogP5.71
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one (CID 45100481) is (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one is CCCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1.
What is the InChIKey of (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one?
The InChIKey is ASVWFAVGLYUDFD-PMACEKPBSA-N. The full InChI is InChI=1S/C23H36O4/c1-4-5-6-7-8-9-10-11-12-19-20(27-23(19)24)15-13-18-14-16-21(25-2)22(17-18)26-3/h14,16-17,19-20H,4-13,15H2,1-3H3/t19-,20-/m0/s1.
What are the key properties of (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one?
(3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one has a molecular weight of 376.54 g/mol, XLogP of 5.71, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-decyl-4-[2-(3,4-dimethoxyphenyl)ethyl]oxetan-2-one is sourced from PubChem (CID 45100481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).