(1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene

C10H9BrO3 — CID 56646943

IUPAC(1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)[C@H]1OC[C@@H](CO2)O1
InChIInChI=1S/C10H9BrO3/c11-6-1-2-9-8(3-6)10-13-5-7(14-10)4-12-9/h1-3,7,10H,4-5H2/t7-,10+/m1/s1
InChIKeyONIPDYPKHKYOAW-XCBNKYQSSA-N
MW257.08 g/mol
LogP2.26
Rot. Bonds

About (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene

(1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene (PubChem CID 56646943) has the molecular formula C10H9BrO3 and a molecular weight of 257.08 g/mol. Its IUPAC name is (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene
PubChem CID56646943
Molecular FormulaC10H9BrO3
Molecular Weight257.08 g/mol
Exact Mass255.97
IUPAC Name(1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene
SMILESBrc1ccc2c(c1)[C@H]1OC[C@@H](CO2)O1
InChIInChI=1S/C10H9BrO3/c11-6-1-2-9-8(3-6)10-13-5-7(14-10)4-12-9/h1-3,7,10H,4-5H2/t7-,10+/m1/s1
InChIKeyONIPDYPKHKYOAW-XCBNKYQSSA-N
XLogP2.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.08
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene (CID 56646943) is (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene is Brc1ccc2c(c1)[C@H]1OC[C@@H](CO2)O1.
What is the InChIKey of (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is ONIPDYPKHKYOAW-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H9BrO3/c11-6-1-2-9-8(3-6)10-13-5-7(14-10)4-12-9/h1-3,7,10H,4-5H2/t7-,10+/m1/s1.
What are the key properties of (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene?
(1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 257.08 g/mol, XLogP of 2.26, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R)-4-bromo-8,12,13-trioxatricyclo[8.2.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 56646943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).