[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate

C30H48O5 — CID 164608779

IUPAC[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H48O5/c1-4-6-8-10-11-12-13-14-15-17-26(34-29(31)24-19-21-25(33-3)22-20-24)23-28-27(30(32)35-28)18-16-9-7-5-2/h19-22,26-28H,4-18,23H2,1-3H3/t26-,27-,28-/m0/s1
InChIKeyIARCJDRDJIZMRC-KCHLEUMXSA-N
MW488.71 g/mol
LogP8.04
Rot. Bonds20

About [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate

[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate (PubChem CID 164608779) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate
PubChem CID164608779
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate
SMILESCCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H48O5/c1-4-6-8-10-11-12-13-14-15-17-26(34-29(31)24-19-21-25(33-3)22-20-24)23-28-27(30(32)35-28)18-16-9-7-5-2/h19-22,26-28H,4-18,23H2,1-3H3/t26-,27-,28-/m0/s1
InChIKeyIARCJDRDJIZMRC-KCHLEUMXSA-N
XLogP8.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate?
The IUPAC name of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate (CID 164608779) is [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate.
What is the SMILES notation for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate?
The canonical SMILES for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate is CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate?
The InChIKey is IARCJDRDJIZMRC-KCHLEUMXSA-N. The full InChI is InChI=1S/C30H48O5/c1-4-6-8-10-11-12-13-14-15-17-26(34-29(31)24-19-21-25(33-3)22-20-24)23-28-27(30(32)35-28)18-16-9-7-5-2/h19-22,26-28H,4-18,23H2,1-3H3/t26-,27-,28-/m0/s1.
What are the key properties of [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate?
[(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate has a molecular weight of 488.71 g/mol, XLogP of 8.04, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] 4-methoxybenzoate is sourced from PubChem (CID 164608779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).