12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one

C15H19BrO2 — CID 13047645

IUPAC12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one
SMILESO=c1c2cc(Br)cc(c1O)CCCCCCCC2
InChIInChI=1S/C15H19BrO2/c16-13-9-11-7-5-3-1-2-4-6-8-12(10-13)15(18)14(11)17/h9-10H,1-8H2,(H,17,18)
InChIKeyMXCGVEWCDPPUND-UHFFFAOYSA-N
MW311.22 g/mol
LogP3.95
Rot. Bonds

About 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one

12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one (PubChem CID 13047645) has the molecular formula C15H19BrO2 and a molecular weight of 311.22 g/mol. Its IUPAC name is 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one.

Molecular Properties

Compound Name12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one
PubChem CID13047645
Molecular FormulaC15H19BrO2
Molecular Weight311.22 g/mol
Exact Mass310.06
IUPAC Name12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one
SMILESO=c1c2cc(Br)cc(c1O)CCCCCCCC2
InChIInChI=1S/C15H19BrO2/c16-13-9-11-7-5-3-1-2-4-6-8-12(10-13)15(18)14(11)17/h9-10H,1-8H2,(H,17,18)
InChIKeyMXCGVEWCDPPUND-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.22
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one?
The IUPAC name of 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one (CID 13047645) is 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one.
What is the SMILES notation for 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one?
The canonical SMILES for 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one is O=c1c2cc(Br)cc(c1O)CCCCCCCC2.
What is the InChIKey of 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one?
The InChIKey is MXCGVEWCDPPUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrO2/c16-13-9-11-7-5-3-1-2-4-6-8-12(10-13)15(18)14(11)17/h9-10H,1-8H2,(H,17,18).
What are the key properties of 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one?
12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one has a molecular weight of 311.22 g/mol, XLogP of 3.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-15-hydroxybicyclo[8.3.2]pentadeca-1(13),10(15),11-trien-14-one is sourced from PubChem (CID 13047645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).