4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene

C20H18Br2O2 — CID 118155443

IUPAC4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene
SMILESBrc1cccc2c1OC13Oc4c(Br)cccc4CC1CCCC3C2
InChIInChI=1S/C20H18Br2O2/c21-16-8-1-4-12-10-14-6-3-7-15-11-13-5-2-9-17(22)19(13)24-20(14,15)23-18(12)16/h1-2,4-5,8-9,14-15H,3,6-7,10-11H2
InChIKeyJDDYRSTZFCGIKP-UHFFFAOYSA-N
MW450.17 g/mol
LogP5.89
Rot. Bonds

About 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene

4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene (PubChem CID 118155443) has the molecular formula C20H18Br2O2 and a molecular weight of 450.17 g/mol. Its IUPAC name is 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene.

Molecular Properties

Compound Name4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene
PubChem CID118155443
Molecular FormulaC20H18Br2O2
Molecular Weight450.17 g/mol
Exact Mass447.97
IUPAC Name4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene
SMILESBrc1cccc2c1OC13Oc4c(Br)cccc4CC1CCCC3C2
InChIInChI=1S/C20H18Br2O2/c21-16-8-1-4-12-10-14-6-3-7-15-11-13-5-2-9-17(22)19(13)24-20(14,15)23-18(12)16/h1-2,4-5,8-9,14-15H,3,6-7,10-11H2
InChIKeyJDDYRSTZFCGIKP-UHFFFAOYSA-N
XLogP5.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.17
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene?
The IUPAC name of 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene (CID 118155443) is 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene.
What is the SMILES notation for 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene?
The canonical SMILES for 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene is Brc1cccc2c1OC13Oc4c(Br)cccc4CC1CCCC3C2.
What is the InChIKey of 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene?
The InChIKey is JDDYRSTZFCGIKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Br2O2/c21-16-8-1-4-12-10-14-6-3-7-15-11-13-5-2-9-17(22)19(13)24-20(14,15)23-18(12)16/h1-2,4-5,8-9,14-15H,3,6-7,10-11H2.
What are the key properties of 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene?
4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene has a molecular weight of 450.17 g/mol, XLogP of 5.89, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20-dibromo-2,22-dioxapentacyclo[12.8.0.01,10.03,8.016,21]docosa-3(8),4,6,16(21),17,19-hexaene is sourced from PubChem (CID 118155443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).