4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide

C20H23O4P — CID 154591744

IUPAC4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide
SMILESCCCCCCCCc1c(-c2ccccc2)cc2c3c1OP(=O)(O2)O3
InChIInChI=1S/C20H23O4P/c1-2-3-4-5-6-10-13-16-17(15-11-8-7-9-12-15)14-18-20-19(16)23-25(21,22-18)24-20/h7-9,11-12,14H,2-6,10,13H2,1H3
InChIKeyJCXMGHDKCNIRMK-UHFFFAOYSA-N
MW358.37 g/mol
LogP6.53
Rot. Bonds8

About 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide

4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide (PubChem CID 154591744) has the molecular formula C20H23O4P and a molecular weight of 358.37 g/mol. Its IUPAC name is 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide.

Molecular Properties

Compound Name4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide
PubChem CID154591744
Molecular FormulaC20H23O4P
Molecular Weight358.37 g/mol
Exact Mass358.13
IUPAC Name4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide
SMILESCCCCCCCCc1c(-c2ccccc2)cc2c3c1OP(=O)(O2)O3
InChIInChI=1S/C20H23O4P/c1-2-3-4-5-6-10-13-16-17(15-11-8-7-9-12-15)14-18-20-19(16)23-25(21,22-18)24-20/h7-9,11-12,14H,2-6,10,13H2,1H3
InChIKeyJCXMGHDKCNIRMK-UHFFFAOYSA-N
XLogP6.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.37
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide?
The IUPAC name of 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide (CID 154591744) is 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide.
What is the SMILES notation for 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide?
The canonical SMILES for 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide is CCCCCCCCc1c(-c2ccccc2)cc2c3c1OP(=O)(O2)O3.
What is the InChIKey of 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide?
The InChIKey is JCXMGHDKCNIRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23O4P/c1-2-3-4-5-6-10-13-16-17(15-11-8-7-9-12-15)14-18-20-19(16)23-25(21,22-18)24-20/h7-9,11-12,14H,2-6,10,13H2,1H3.
What are the key properties of 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide?
4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide has a molecular weight of 358.37 g/mol, XLogP of 6.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-5-phenyl-2,9,10-trioxa-1λ5-phosphatricyclo[5.2.1.03,8]deca-3,5,7-triene 1-oxide is sourced from PubChem (CID 154591744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).