(4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

C12H15NO2 — CID 10655850

IUPAC(4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCOc1ccc2c3c1C[C@H](N)C[C@@H]3CO2
InChIInChI=1S/C12H15NO2/c1-14-10-2-3-11-12-7(6-15-11)4-8(13)5-9(10)12/h2-3,7-8H,4-6,13H2,1H3/t7-,8-/m1/s1
InChIKeyBEATWHLLAZJREQ-HTQZYQBOSA-N
MW205.26 g/mol
LogP1.44
Rot. Bonds1

About (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine

(4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (PubChem CID 10655850) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.

Molecular Properties

Compound Name(4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
PubChem CID10655850
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine
SMILESCOc1ccc2c3c1C[C@H](N)C[C@@H]3CO2
InChIInChI=1S/C12H15NO2/c1-14-10-2-3-11-12-7(6-15-11)4-8(13)5-9(10)12/h2-3,7-8H,4-6,13H2,1H3/t7-,8-/m1/s1
InChIKeyBEATWHLLAZJREQ-HTQZYQBOSA-N
XLogP1.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The IUPAC name of (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine (CID 10655850) is (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine.
What is the SMILES notation for (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The canonical SMILES for (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is COc1ccc2c3c1C[C@H](N)C[C@@H]3CO2.
What is the InChIKey of (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
The InChIKey is BEATWHLLAZJREQ-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H15NO2/c1-14-10-2-3-11-12-7(6-15-11)4-8(13)5-9(10)12/h2-3,7-8H,4-6,13H2,1H3/t7-,8-/m1/s1.
What are the key properties of (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine?
(4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine has a molecular weight of 205.26 g/mol, XLogP of 1.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-9-methoxy-2-oxatricyclo[6.3.1.04,12]dodeca-1(12),8,10-trien-6-amine is sourced from PubChem (CID 10655850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).