(1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

C18H15BrCl2O2 — CID 11080170

IUPAC(1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc(OC2CC[C@H]3Oc4c(Cl)cccc4[C@@H]2C3Br)cc1
InChIInChI=1S/C18H15BrCl2O2/c19-17-15-9-8-14(22-11-6-4-10(20)5-7-11)16(17)12-2-1-3-13(21)18(12)23-15/h1-7,14-17H,8-9H2/t14?,15-,16+,17?/m1/s1
InChIKeyMRNJUZAIZDJFHM-GMRIPVOYSA-N
MW414.13 g/mol
LogP5.84
Rot. Bonds2

About (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene

(1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (PubChem CID 11080170) has the molecular formula C18H15BrCl2O2 and a molecular weight of 414.13 g/mol. Its IUPAC name is (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.

Molecular Properties

Compound Name(1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
PubChem CID11080170
Molecular FormulaC18H15BrCl2O2
Molecular Weight414.13 g/mol
Exact Mass411.96
IUPAC Name(1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
SMILESClc1ccc(OC2CC[C@H]3Oc4c(Cl)cccc4[C@@H]2C3Br)cc1
InChIInChI=1S/C18H15BrCl2O2/c19-17-15-9-8-14(22-11-6-4-10(20)5-7-11)16(17)12-2-1-3-13(21)18(12)23-15/h1-7,14-17H,8-9H2/t14?,15-,16+,17?/m1/s1
InChIKeyMRNJUZAIZDJFHM-GMRIPVOYSA-N
XLogP5.84
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.13
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,9R)-13-bromo-6-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 10732054
(1R,9R)-13-bromo-4-chloro-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 10891506
4-[bromo-(3-chloro-4-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 63711003
4-[bromo-(5-chloro-2-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene
CID 104546474
4-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768781
4-[[4-(bromomethyl)-2-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768788
4-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768804

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The IUPAC name of (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene (CID 11080170) is (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene.
What is the SMILES notation for (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The canonical SMILES for (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is Clc1ccc(OC2CC[C@H]3Oc4c(Cl)cccc4[C@@H]2C3Br)cc1.
What is the InChIKey of (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
The InChIKey is MRNJUZAIZDJFHM-GMRIPVOYSA-N. The full InChI is InChI=1S/C18H15BrCl2O2/c19-17-15-9-8-14(22-11-6-4-10(20)5-7-11)16(17)12-2-1-3-13(21)18(12)23-15/h1-7,14-17H,8-9H2/t14?,15-,16+,17?/m1/s1.
What are the key properties of (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene?
(1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene has a molecular weight of 414.13 g/mol, XLogP of 5.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-13-bromo-6-chloro-12-(4-chlorophenoxy)-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene is sourced from PubChem (CID 11080170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).