3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid

C39H44O5S — CID 19778799

IUPAC3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44O5S/c40-35(41)28-29-45-38(36(42)39(43)44-37(32-23-12-6-13-24-32)33-25-14-7-15-26-33)34-27-17-16-22-31(34)21-11-4-2-1-3-8-18-30-19-9-5-10-20-30/h5-7,9-10,12-17,19-20,22-27,36-38,42H,1-4,8,11,18,21,28-29H2,(H,40,41)
InChIKeyVUPKQJMDUIXBAI-UHFFFAOYSA-N
MW624.84 g/mol
LogP8.76
Rot. Bonds19

About 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid

3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid (PubChem CID 19778799) has the molecular formula C39H44O5S and a molecular weight of 624.84 g/mol. Its IUPAC name is 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid
PubChem CID19778799
Molecular FormulaC39H44O5S
Molecular Weight624.84 g/mol
Exact Mass624.29
IUPAC Name3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid
SMILESO=C(O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H44O5S/c40-35(41)28-29-45-38(36(42)39(43)44-37(32-23-12-6-13-24-32)33-25-14-7-15-26-33)34-27-17-16-22-31(34)21-11-4-2-1-3-8-18-30-19-9-5-10-20-30/h5-7,9-10,12-17,19-20,22-27,36-38,42H,1-4,8,11,18,21,28-29H2,(H,40,41)
InChIKeyVUPKQJMDUIXBAI-UHFFFAOYSA-N
XLogP8.76
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.84
LogP ≤ 58.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
The IUPAC name of 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid (CID 19778799) is 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid is O=C(O)CCSC(c1ccccc1CCCCCCCCc1ccccc1)C(O)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
The InChIKey is VUPKQJMDUIXBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44O5S/c40-35(41)28-29-45-38(36(42)39(43)44-37(32-23-12-6-13-24-32)33-25-14-7-15-26-33)34-27-17-16-22-31(34)21-11-4-2-1-3-8-18-30-19-9-5-10-20-30/h5-7,9-10,12-17,19-20,22-27,36-38,42H,1-4,8,11,18,21,28-29H2,(H,40,41).
What are the key properties of 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid?
3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid has a molecular weight of 624.84 g/mol, XLogP of 8.76, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-benzhydryloxy-2-hydroxy-3-oxo-1-[2-(8-phenyloctyl)phenyl]propyl]sulfanylpropanoic acid is sourced from PubChem (CID 19778799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).