7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C20H11BrO — CID 155318564

IUPAC7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESBrc1ccc2cc3c(cc2c1)oc1cc2ccccc2cc13
InChIInChI=1S/C20H11BrO/c21-16-6-5-14-9-18-17-8-12-3-1-2-4-13(12)10-19(17)22-20(18)11-15(14)7-16/h1-11H
InChIKeyLBCCQMRTXFFMMJ-UHFFFAOYSA-N
MW347.21 g/mol
LogP6.65
Rot. Bonds

About 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 155318564) has the molecular formula C20H11BrO and a molecular weight of 347.21 g/mol. Its IUPAC name is 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID155318564
Molecular FormulaC20H11BrO
Molecular Weight347.21 g/mol
Exact Mass346.00
IUPAC Name7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESBrc1ccc2cc3c(cc2c1)oc1cc2ccccc2cc13
InChIInChI=1S/C20H11BrO/c21-16-6-5-14-9-18-17-8-12-3-1-2-4-13(12)10-19(17)22-20(18)11-15(14)7-16/h1-11H
InChIKeyLBCCQMRTXFFMMJ-UHFFFAOYSA-N
XLogP6.65
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.21
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 155318564) is 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is Brc1ccc2cc3c(cc2c1)oc1cc2ccccc2cc13.
What is the InChIKey of 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is LBCCQMRTXFFMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrO/c21-16-6-5-14-9-18-17-8-12-3-1-2-4-13(12)10-19(17)22-20(18)11-15(14)7-16/h1-11H.
What are the key properties of 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 347.21 g/mol, XLogP of 6.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 155318564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).