13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione

C25H14O5 — CID 100831307

IUPAC13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione
SMILESO=c1c2c(oc3ccccc13)Oc1oc3ccccc3c(=O)c1C2c1ccccc1
InChIInChI=1S/C25H14O5/c26-22-15-10-4-6-12-17(15)28-24-20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)29-25(21)30-24/h1-13,19H
InChIKeyFWJVQNPJRCTBPQ-UHFFFAOYSA-N
MW394.38 g/mol
LogP5.19
Rot. Bonds1

About 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione

13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione (PubChem CID 100831307) has the molecular formula C25H14O5 and a molecular weight of 394.38 g/mol. Its IUPAC name is 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione.

Molecular Properties

Compound Name13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione
PubChem CID100831307
Molecular FormulaC25H14O5
Molecular Weight394.38 g/mol
Exact Mass394.08
IUPAC Name13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione
SMILESO=c1c2c(oc3ccccc13)Oc1oc3ccccc3c(=O)c1C2c1ccccc1
InChIInChI=1S/C25H14O5/c26-22-15-10-4-6-12-17(15)28-24-20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)29-25(21)30-24/h1-13,19H
InChIKeyFWJVQNPJRCTBPQ-UHFFFAOYSA-N
XLogP5.19
TPSA69.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.38
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione?
The IUPAC name of 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione (CID 100831307) is 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione.
What is the SMILES notation for 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione?
The canonical SMILES for 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione is O=c1c2c(oc3ccccc13)Oc1oc3ccccc3c(=O)c1C2c1ccccc1.
What is the InChIKey of 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione?
The InChIKey is FWJVQNPJRCTBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14O5/c26-22-15-10-4-6-12-17(15)28-24-20(22)19(14-8-2-1-3-9-14)21-23(27)16-11-5-7-13-18(16)29-25(21)30-24/h1-13,19H.
What are the key properties of 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione?
13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione has a molecular weight of 394.38 g/mol, XLogP of 5.19, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-2,4,22-trioxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3(12),5,7,9,16,18,20-octaene-11,15-dione is sourced from PubChem (CID 100831307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).