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

C29H48O3 — CID 10003601

IUPAC(3R,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-FCEKVYKBSA-N
MW444.70 g/mol
LogP8.39
Rot. Bonds20

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

(3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one (PubChem CID 10003601) has the molecular formula C29H48O3 and a molecular weight of 444.70 g/mol. Its IUPAC name is (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one.

Molecular Properties

Compound Name(3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one
PubChem CID10003601
Molecular FormulaC29H48O3
Molecular Weight444.70 g/mol
Exact Mass444.36
IUPAC Name(3R,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-FCEKVYKBSA-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'}

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

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

Launch Full Analysis

Related Compounds

Benzyl laurate
CID 8791
Benzyl caprate
CID 562246
Benzyl linoleate
CID 5368290
Benzyl palmitate
CID 13908925
Benzyl nonanoate
CID 80960
3,3,5,5-Tetramethyl-6-phenyldihydro-2H-pyran-2,4(3H)-dione
CID 534358
Benzyl stearate
CID 79659
Benzyl hexacosanoate
CID 13981852
Benzyl octacosanoate
CID 71333361
Benzyl triacontanoate
CID 129776231
1-Phenylethyl hexanoate
CID 103018
PPG-3 benzyl ether myristate
CID 139033530

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
The IUPAC name of (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one (CID 10003601) is (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one.
What is the SMILES notation for (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
The canonical SMILES for (3R,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 (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
The InChIKey is GAMXMSBSPXGAGZ-FCEKVYKBSA-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 (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one?
(3R,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 (3R,4S)-3-hexyl-4-[(2R)-2-phenylmethoxytridecyl]oxetan-2-one is sourced from PubChem (CID 10003601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).