22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol

C21H39O4P — CID 87216434

IUPAC22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol
SMILESO=P12OC13CCCCCCCCCCCCCCCCCCC(O)C32O
InChIInChI=1S/C21H39O4P/c22-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-21(19,23)26(20,24)25-20/h19,22-23H,1-18H2
InChIKeyPRRKRXVGNWLCQG-UHFFFAOYSA-N
MW386.51 g/mol
LogP6.09
Rot. Bonds

About 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol

22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol (PubChem CID 87216434) has the molecular formula C21H39O4P and a molecular weight of 386.51 g/mol. Its IUPAC name is 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol.

Molecular Properties

Compound Name22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol
PubChem CID87216434
Molecular FormulaC21H39O4P
Molecular Weight386.51 g/mol
Exact Mass386.26
IUPAC Name22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol
SMILESO=P12OC13CCCCCCCCCCCCCCCCCCC(O)C32O
InChIInChI=1S/C21H39O4P/c22-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-21(19,23)26(20,24)25-20/h19,22-23H,1-18H2
InChIKeyPRRKRXVGNWLCQG-UHFFFAOYSA-N
XLogP6.09
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol?
The IUPAC name of 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol (CID 87216434) is 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol.
What is the SMILES notation for 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol?
The canonical SMILES for 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol is O=P12OC13CCCCCCCCCCCCCCCCCCC(O)C32O.
What is the InChIKey of 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol?
The InChIKey is PRRKRXVGNWLCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H39O4P/c22-19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18-20-21(19,23)26(20,24)25-20/h19,22-23H,1-18H2.
What are the key properties of 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol?
22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol has a molecular weight of 386.51 g/mol, XLogP of 6.09, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-oxo-23-oxa-22λ5-phosphatricyclo[19.2.0.01,22]tricosane-20,21-diol is sourced from PubChem (CID 87216434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).