9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

C14H15BrO — CID 135067971

IUPAC9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCC1=C2CCOc3c(Br)ccc(c32)C1(C)C
InChIInChI=1S/C14H15BrO/c1-8-9-6-7-16-13-11(15)5-4-10(12(9)13)14(8,2)3/h4-5H,6-7H2,1-3H3
InChIKeyASSZOWDKCWEXNJ-UHFFFAOYSA-N
MW279.18 g/mol
LogP4.30
Rot. Bonds

About 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene

9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (PubChem CID 135067971) has the molecular formula C14H15BrO and a molecular weight of 279.18 g/mol. Its IUPAC name is 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.

Molecular Properties

Compound Name9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
PubChem CID135067971
Molecular FormulaC14H15BrO
Molecular Weight279.18 g/mol
Exact Mass278.03
IUPAC Name9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene
SMILESCC1=C2CCOc3c(Br)ccc(c32)C1(C)C
InChIInChI=1S/C14H15BrO/c1-8-9-6-7-16-13-11(15)5-4-10(12(9)13)14(8,2)3/h4-5H,6-7H2,1-3H3
InChIKeyASSZOWDKCWEXNJ-UHFFFAOYSA-N
XLogP4.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The IUPAC name of 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene (CID 135067971) is 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene.
What is the SMILES notation for 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The canonical SMILES for 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is CC1=C2CCOc3c(Br)ccc(c32)C1(C)C.
What is the InChIKey of 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
The InChIKey is ASSZOWDKCWEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO/c1-8-9-6-7-16-13-11(15)5-4-10(12(9)13)14(8,2)3/h4-5H,6-7H2,1-3H3.
What are the key properties of 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene?
9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene has a molecular weight of 279.18 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-bromo-2,2,3-trimethyl-7-oxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraene is sourced from PubChem (CID 135067971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).