[(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate

C28H44O5S — CID 70164397

IUPAC[(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate
SMILESCCCCCCCCCCCCCCCCO[C@H](C(=O)OC[C@H]1OC(=O)CS1)c1ccccc1
InChIInChI=1S/C28H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-31-27(24-19-16-15-17-20-24)28(30)32-22-26-33-25(29)23-34-26/h15-17,19-20,26-27H,2-14,18,21-23H2,1H3/t26-,27-/m0/s1
InChIKeyHTJMKVJDVASBTO-SVBPBHIXSA-N
MW492.72 g/mol
LogP7.38
Rot. Bonds20

About [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate

[(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate (PubChem CID 70164397) has the molecular formula C28H44O5S and a molecular weight of 492.72 g/mol. Its IUPAC name is [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate.

Molecular Properties

Compound Name[(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate
PubChem CID70164397
Molecular FormulaC28H44O5S
Molecular Weight492.72 g/mol
Exact Mass492.29
IUPAC Name[(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate
SMILESCCCCCCCCCCCCCCCCO[C@H](C(=O)OC[C@H]1OC(=O)CS1)c1ccccc1
InChIInChI=1S/C28H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-31-27(24-19-16-15-17-20-24)28(30)32-22-26-33-25(29)23-34-26/h15-17,19-20,26-27H,2-14,18,21-23H2,1H3/t26-,27-/m0/s1
InChIKeyHTJMKVJDVASBTO-SVBPBHIXSA-N
XLogP7.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.72
LogP ≤ 57.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-heptoxy-2-phenylacetate
CID 106676796
methyl (2R)-2-decoxy-2-phenylacetate
CID 45114277
(2-methyl-1-pentadecoxyprop-2-enyl)benzene
CID 139672728
dihexyl 2-phenylpropanedioate
CID 19931020
[(8R)-8-[(2S)-2-acetyloxy-2-phenylacetyl]oxytetradecyl] (2S)-2-acetyloxy-2-phenylacetate
CID 10769595
ethyl 2-(3,3-dimethylbutoxy)-2-phenylacetate
CID 106676840
benzyl 2-phenyl-2-propoxyacetate
CID 57015298
2-(hydroxymethyl)-2-[phenyl(tridecoxy)methyl]propane-1,3-diol
CID 175332713
octadecoxy(phenyl)methanol
CID 141167921
nonoxy(phenyl)methanol
CID 70405769
1-dodecoxyhexylbenzene
CID 174774790
didecoxymethylbenzene
CID 150039155

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate?
The IUPAC name of [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate (CID 70164397) is [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate.
What is the SMILES notation for [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate?
The canonical SMILES for [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate is CCCCCCCCCCCCCCCCO[C@H](C(=O)OC[C@H]1OC(=O)CS1)c1ccccc1.
What is the InChIKey of [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate?
The InChIKey is HTJMKVJDVASBTO-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H44O5S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-21-31-27(24-19-16-15-17-20-24)28(30)32-22-26-33-25(29)23-34-26/h15-17,19-20,26-27H,2-14,18,21-23H2,1H3/t26-,27-/m0/s1.
What are the key properties of [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate?
[(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate has a molecular weight of 492.72 g/mol, XLogP of 7.38, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-oxo-1,3-oxathiolan-2-yl]methyl (2S)-2-hexadecoxy-2-phenylacetate is sourced from PubChem (CID 70164397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).