(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate

C25H32O5S — CID 58602306

IUPAC(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate
SMILESCOC(CCSc1ccccc1)CC(=O)OC(CCOCc1ccccc1)CC(C)=O
InChIInChI=1S/C25H32O5S/c1-20(26)17-23(13-15-29-19-21-9-5-3-6-10-21)30-25(27)18-22(28-2)14-16-31-24-11-7-4-8-12-24/h3-12,22-23H,13-19H2,1-2H3
InChIKeyPTXUNPSTGYOWOQ-UHFFFAOYSA-N
MW444.59 g/mol
LogP5.07
Rot. Bonds15

About (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate

(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate (PubChem CID 58602306) has the molecular formula C25H32O5S and a molecular weight of 444.59 g/mol. Its IUPAC name is (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate.

Molecular Properties

Compound Name(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate
PubChem CID58602306
Molecular FormulaC25H32O5S
Molecular Weight444.59 g/mol
Exact Mass444.20
IUPAC Name(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate
SMILESCOC(CCSc1ccccc1)CC(=O)OC(CCOCc1ccccc1)CC(C)=O
InChIInChI=1S/C25H32O5S/c1-20(26)17-23(13-15-29-19-21-9-5-3-6-10-21)30-25(27)18-22(28-2)14-16-31-24-11-7-4-8-12-24/h3-12,22-23H,13-19H2,1-2H3
InChIKeyPTXUNPSTGYOWOQ-UHFFFAOYSA-N
XLogP5.07
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.59
LogP ≤ 55.07
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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Frequently Asked Questions

What is the IUPAC name of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate?
The IUPAC name of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate (CID 58602306) is (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate.
What is the SMILES notation for (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate?
The canonical SMILES for (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate is COC(CCSc1ccccc1)CC(=O)OC(CCOCc1ccccc1)CC(C)=O.
What is the InChIKey of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate?
The InChIKey is PTXUNPSTGYOWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O5S/c1-20(26)17-23(13-15-29-19-21-9-5-3-6-10-21)30-25(27)18-22(28-2)14-16-31-24-11-7-4-8-12-24/h3-12,22-23H,13-19H2,1-2H3.
What are the key properties of (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate?
(5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate has a molecular weight of 444.59 g/mol, XLogP of 5.07, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-1-phenylmethoxyhexan-3-yl) 3-methoxy-5-phenylsulfanylpentanoate is sourced from PubChem (CID 58602306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).