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

C29H48O3 — CID 10026514

IUPAC(3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OCc1ccccc1
InChIInChI=1S/C29H48O3/c1-3-5-7-9-10-11-12-13-17-21-26(31-24-25-19-15-14-16-20-25)23-28-27(29(30)32-28)22-18-8-6-4-2/h14-16,19-20,26-28H,3-13,17-18,21-24H2,1-2H3/t26-,27+,28+/m1/s1
InChIKeyGAMXMSBSPXGAGZ-PKTNWEFCSA-N
MW444.70 g/mol
LogP8.39
Rot. Bonds20

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

(3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one (PubChem CID 10026514) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one.

Molecular Properties

Compound Name(3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one
PubChem CID10026514
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one
SMILESCCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OCc1ccccc1
InChIInChI=1S/C29H48O3/c1-3-5-7-9-10-11-12-13-17-21-26(31-24-25-19-15-14-16-20-25)23-28-27(29(30)32-28)22-18-8-6-4-2/h14-16,19-20,26-28H,3-13,17-18,21-24H2,1-2H3/t26-,27+,28+/m1/s1
InChIKeyGAMXMSBSPXGAGZ-PKTNWEFCSA-N
XLogP8.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.70
LogP ≤ 58.39
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
The IUPAC name of (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one (CID 10026514) is (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one.
What is the SMILES notation for (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
The canonical SMILES for (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one is CCCCCCCCCCC[C@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OCc1ccccc1.
What is the InChIKey of (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
The InChIKey is GAMXMSBSPXGAGZ-PKTNWEFCSA-N. The full InChI is InChI=1S/C29H48O3/c1-3-5-7-9-10-11-12-13-17-21-26(31-24-25-19-15-14-16-20-25)23-28-27(29(30)32-28)22-18-8-6-4-2/h14-16,19-20,26-28H,3-13,17-18,21-24H2,1-2H3/t26-,27+,28+/m1/s1.
What are the key properties of (3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
(3S,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one has a molecular weight of 444.70 g/mol, XLogP of 8.39, 20 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-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one is sourced from PubChem (CID 10026514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).