2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene

C20H16O2 — CID 4128935

IUPAC2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene
SMILESC1=C2CCCC3=Cc4ccccc4OC23Oc2ccccc21
InChIInChI=1S/C20H16O2/c1-3-10-18-14(6-1)12-16-8-5-9-17-13-15-7-2-4-11-19(15)22-20(16,17)21-18/h1-4,6-7,10-13H,5,8-9H2
InChIKeyLYEJVCFCUNTVTO-UHFFFAOYSA-N
MW288.35 g/mol
LogP4.82
Rot. Bonds

About 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene

2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene (PubChem CID 4128935) has the molecular formula C20H16O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene.

Molecular Properties

Compound Name2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene
PubChem CID4128935
Molecular FormulaC20H16O2
Molecular Weight288.35 g/mol
Exact Mass288.12
IUPAC Name2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene
SMILESC1=C2CCCC3=Cc4ccccc4OC23Oc2ccccc21
InChIInChI=1S/C20H16O2/c1-3-10-18-14(6-1)12-16-8-5-9-17-13-15-7-2-4-11-19(15)22-20(16,17)21-18/h1-4,6-7,10-13H,5,8-9H2
InChIKeyLYEJVCFCUNTVTO-UHFFFAOYSA-N
XLogP4.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
The IUPAC name of 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene (CID 4128935) is 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene.
What is the SMILES notation for 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
The canonical SMILES for 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene is C1=C2CCCC3=Cc4ccccc4OC23Oc2ccccc21.
What is the InChIKey of 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
The InChIKey is LYEJVCFCUNTVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2/c1-3-10-18-14(6-1)12-16-8-5-9-17-13-15-7-2-4-11-19(15)22-20(16,17)21-18/h1-4,6-7,10-13H,5,8-9H2.
What are the key properties of 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene?
2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene has a molecular weight of 288.35 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3,5,7,9,14,16,18,20-octaene is sourced from PubChem (CID 4128935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).