(12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene

C20H27BrO — CID 100990596

IUPAC(12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene
SMILESBrc1ccc2c(c1)COC1CCCCCCCCCC/C=C/21
InChIInChI=1S/C20H27BrO/c21-17-12-13-18-16(14-17)15-22-20-11-9-7-5-3-1-2-4-6-8-10-19(18)20/h10,12-14,20H,1-9,11,15H2/b19-10-
InChIKeyCLYVMFAVXDJFOZ-GRSHGNNSSA-N
MW363.34 g/mol
LogP6.65
Rot. Bonds

About (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene

(12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene (PubChem CID 100990596) has the molecular formula C20H27BrO and a molecular weight of 363.34 g/mol. Its IUPAC name is (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene.

Molecular Properties

Compound Name(12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene
PubChem CID100990596
Molecular FormulaC20H27BrO
Molecular Weight363.34 g/mol
Exact Mass362.12
IUPAC Name(12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene
SMILESBrc1ccc2c(c1)COC1CCCCCCCCCC/C=C/21
InChIInChI=1S/C20H27BrO/c21-17-12-13-18-16(14-17)15-22-20-11-9-7-5-3-1-2-4-6-8-10-19(18)20/h10,12-14,20H,1-9,11,15H2/b19-10-
InChIKeyCLYVMFAVXDJFOZ-GRSHGNNSSA-N
XLogP6.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.34
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene?
The IUPAC name of (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene (CID 100990596) is (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene.
What is the SMILES notation for (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene?
The canonical SMILES for (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene is Brc1ccc2c(c1)COC1CCCCCCCCCC/C=C/21.
What is the InChIKey of (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene?
The InChIKey is CLYVMFAVXDJFOZ-GRSHGNNSSA-N. The full InChI is InChI=1S/C20H27BrO/c21-17-12-13-18-16(14-17)15-22-20-11-9-7-5-3-1-2-4-6-8-10-19(18)20/h10,12-14,20H,1-9,11,15H2/b19-10-.
What are the key properties of (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene?
(12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene has a molecular weight of 363.34 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 (12Z)-17-bromo-21-oxatricyclo[11.8.0.014,19]henicosa-12,14(19),15,17-tetraene is sourced from PubChem (CID 100990596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).