5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene

C16H13BrO4 — CID 6425628

IUPAC5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene
SMILESBrc1ccc2c3c(cccc13)C13OCCOC21OCCO3
InChIInChI=1S/C16H13BrO4/c17-13-5-4-12-14-10(13)2-1-3-11(14)15-16(12,20-8-6-18-15)21-9-7-19-15/h1-5H,6-9H2
InChIKeySIDCKRZAIRALDO-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.02
Rot. Bonds

About 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene

5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene (PubChem CID 6425628) has the molecular formula C16H13BrO4 and a molecular weight of 349.18 g/mol. Its IUPAC name is 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene.

Molecular Properties

Compound Name5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene
PubChem CID6425628
Molecular FormulaC16H13BrO4
Molecular Weight349.18 g/mol
Exact Mass348.00
IUPAC Name5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene
SMILESBrc1ccc2c3c(cccc13)C13OCCOC21OCCO3
InChIInChI=1S/C16H13BrO4/c17-13-5-4-12-14-10(13)2-1-3-11(14)15-16(12,20-8-6-18-15)21-9-7-19-15/h1-5H,6-9H2
InChIKeySIDCKRZAIRALDO-UHFFFAOYSA-N
XLogP3.02
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene?
The IUPAC name of 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene (CID 6425628) is 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene.
What is the SMILES notation for 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene?
The canonical SMILES for 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene is Brc1ccc2c3c(cccc13)C13OCCOC21OCCO3.
What is the InChIKey of 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene?
The InChIKey is SIDCKRZAIRALDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrO4/c17-13-5-4-12-14-10(13)2-1-3-11(14)15-16(12,20-8-6-18-15)21-9-7-19-15/h1-5H,6-9H2.
What are the key properties of 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene?
5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene has a molecular weight of 349.18 g/mol, XLogP of 3.02, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-12,15,16,19-tetraoxapentacyclo[9.4.4.12,6.01,11.010,20]icosa-2(20),3,5,7,9-pentaene is sourced from PubChem (CID 6425628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).