[(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate

C22H32O5S — CID 139494812

IUPAC[(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate
SMILESCCCCCCCCC(=O)OCSC(OCc1ccccc1)C1CCC(=O)O1
InChIInChI=1S/C22H32O5S/c1-2-3-4-5-6-10-13-20(23)26-17-28-22(19-14-15-21(24)27-19)25-16-18-11-8-7-9-12-18/h7-9,11-12,19,22H,2-6,10,13-17H2,1H3
InChIKeyUOEVIWUOPXWQDW-UHFFFAOYSA-N
MW408.56 g/mol
LogP5.22
Rot. Bonds14

About [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate

[(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate (PubChem CID 139494812) has the molecular formula C22H32O5S and a molecular weight of 408.56 g/mol. Its IUPAC name is [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate.

Molecular Properties

Compound Name[(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate
PubChem CID139494812
Molecular FormulaC22H32O5S
Molecular Weight408.56 g/mol
Exact Mass408.20
IUPAC Name[(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate
SMILESCCCCCCCCC(=O)OCSC(OCc1ccccc1)C1CCC(=O)O1
InChIInChI=1S/C22H32O5S/c1-2-3-4-5-6-10-13-20(23)26-17-28-22(19-14-15-21(24)27-19)25-16-18-11-8-7-9-12-18/h7-9,11-12,19,22H,2-6,10,13-17H2,1H3
InChIKeyUOEVIWUOPXWQDW-UHFFFAOYSA-N
XLogP5.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.56
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate?
The IUPAC name of [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate (CID 139494812) is [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate.
What is the SMILES notation for [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate?
The canonical SMILES for [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate is CCCCCCCCC(=O)OCSC(OCc1ccccc1)C1CCC(=O)O1.
What is the InChIKey of [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate?
The InChIKey is UOEVIWUOPXWQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5S/c1-2-3-4-5-6-10-13-20(23)26-17-28-22(19-14-15-21(24)27-19)25-16-18-11-8-7-9-12-18/h7-9,11-12,19,22H,2-6,10,13-17H2,1H3.
What are the key properties of [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate?
[(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate has a molecular weight of 408.56 g/mol, XLogP of 5.22, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5-oxooxolan-2-yl)-phenylmethoxymethyl]sulfanylmethyl nonanoate is sourced from PubChem (CID 139494812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).