6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one

C19H10Br2O2 — CID 130261221

IUPAC6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one
SMILESO=c1c2cc(Br)ccc2c2c(c3ccc(Br)cc13)C1C=CC2O1
InChIInChI=1S/C19H10Br2O2/c20-9-1-3-11-13(7-9)19(22)14-8-10(21)2-4-12(14)18-16-6-5-15(23-16)17(11)18/h1-8,15-16H
InChIKeyDGLBDQLNVDKEHZ-UHFFFAOYSA-N
MW430.10 g/mol
LogP5.56
Rot. Bonds

About 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one

6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one (PubChem CID 130261221) has the molecular formula C19H10Br2O2 and a molecular weight of 430.10 g/mol. Its IUPAC name is 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one.

Molecular Properties

Compound Name6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one
PubChem CID130261221
Molecular FormulaC19H10Br2O2
Molecular Weight430.10 g/mol
Exact Mass427.90
IUPAC Name6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one
SMILESO=c1c2cc(Br)ccc2c2c(c3ccc(Br)cc13)C1C=CC2O1
InChIInChI=1S/C19H10Br2O2/c20-9-1-3-11-13(7-9)19(22)14-8-10(21)2-4-12(14)18-16-6-5-15(23-16)17(11)18/h1-8,15-16H
InChIKeyDGLBDQLNVDKEHZ-UHFFFAOYSA-N
XLogP5.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.10
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one?
The IUPAC name of 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one (CID 130261221) is 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one.
What is the SMILES notation for 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one?
The canonical SMILES for 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one is O=c1c2cc(Br)ccc2c2c(c3ccc(Br)cc13)C1C=CC2O1.
What is the InChIKey of 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one?
The InChIKey is DGLBDQLNVDKEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br2O2/c20-9-1-3-11-13(7-9)19(22)14-8-10(21)2-4-12(14)18-16-6-5-15(23-16)17(11)18/h1-8,15-16H.
What are the key properties of 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one?
6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one has a molecular weight of 430.10 g/mol, XLogP of 5.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12-dibromo-20-oxapentacyclo[15.2.1.02,16.03,8.010,15]icosa-2(16),3(8),4,6,10(15),11,13,18-octaen-9-one is sourced from PubChem (CID 130261221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).