(3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one

C25H40O4 — CID 46919581

IUPAC(3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCCCCC[C@H](O)C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C25H40O4/c1-2-3-14-18-23(27)19-16-13-11-9-7-5-4-6-8-10-12-15-17-22-20-24(21-26)29-25(22)28/h22-24,26-27H,2-10,12,14-15,17-18,20-21H2,1H3/t22-,23-,24-/m0/s1
InChIKeyMUKSIHVTSTWJND-HJOGWXRNSA-N
MW404.59 g/mol
LogP4.76
Rot. Bonds15

About (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one

(3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one (PubChem CID 46919581) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name(3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one
PubChem CID46919581
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one
SMILESCCCCC[C@H](O)C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O
InChIInChI=1S/C25H40O4/c1-2-3-14-18-23(27)19-16-13-11-9-7-5-4-6-8-10-12-15-17-22-20-24(21-26)29-25(22)28/h22-24,26-27H,2-10,12,14-15,17-18,20-21H2,1H3/t22-,23-,24-/m0/s1
InChIKeyMUKSIHVTSTWJND-HJOGWXRNSA-N
XLogP4.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.59
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one?
The IUPAC name of (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one (CID 46919581) is (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one is CCCCC[C@H](O)C#CC#CCCCCCCCCCC[C@H]1C[C@@H](CO)OC1=O.
What is the InChIKey of (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one?
The InChIKey is MUKSIHVTSTWJND-HJOGWXRNSA-N. The full InChI is InChI=1S/C25H40O4/c1-2-3-14-18-23(27)19-16-13-11-9-7-5-4-6-8-10-12-15-17-22-20-24(21-26)29-25(22)28/h22-24,26-27H,2-10,12,14-15,17-18,20-21H2,1H3/t22-,23-,24-/m0/s1.
What are the key properties of (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one?
(3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one has a molecular weight of 404.59 g/mol, XLogP of 4.76, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-[(15S)-15-hydroxyicosa-11,13-diynyl]-5-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 46919581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).