(1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane

C12H13BrO2 — CID 124555811

IUPAC(1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane
SMILESBrc1ccc(OC[C@@H]2[C@H]3CCO[C@@H]32)cc1
InChIInChI=1S/C12H13BrO2/c13-8-1-3-9(4-2-8)15-7-11-10-5-6-14-12(10)11/h1-4,10-12H,5-7H2/t10-,11-,12+/m1/s1
InChIKeyPORLGJDAUFFDBB-UTUOFQBUSA-N
MW269.14 g/mol
LogP2.86
Rot. Bonds3

About (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane

(1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane (PubChem CID 124555811) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane
PubChem CID124555811
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name(1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane
SMILESBrc1ccc(OC[C@@H]2[C@H]3CCO[C@@H]32)cc1
InChIInChI=1S/C12H13BrO2/c13-8-1-3-9(4-2-8)15-7-11-10-5-6-14-12(10)11/h1-4,10-12H,5-7H2/t10-,11-,12+/m1/s1
InChIKeyPORLGJDAUFFDBB-UTUOFQBUSA-N
XLogP2.86
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane (CID 124555811) is (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane is Brc1ccc(OC[C@@H]2[C@H]3CCO[C@@H]32)cc1.
What is the InChIKey of (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane?
The InChIKey is PORLGJDAUFFDBB-UTUOFQBUSA-N. The full InChI is InChI=1S/C12H13BrO2/c13-8-1-3-9(4-2-8)15-7-11-10-5-6-14-12(10)11/h1-4,10-12H,5-7H2/t10-,11-,12+/m1/s1.
What are the key properties of (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane?
(1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane has a molecular weight of 269.14 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-6-[(4-bromophenoxy)methyl]-2-oxabicyclo[3.1.0]hexane is sourced from PubChem (CID 124555811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).