(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

C10H19NO — CID 134400034

IUPAC(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCOC1CC[C@@H]2CN(C)C[C@@H]2C1
InChIInChI=1S/C10H19NO/c1-11-6-8-3-4-10(12-2)5-9(8)7-11/h8-10H,3-7H2,1-2H3/t8-,9+,10?/m1/s1
InChIKeyCKUKYIDSVCQKIU-ZDGBYWQASA-N
MW169.27 g/mol
LogP1.36
Rot. Bonds1

About (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole

(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (PubChem CID 134400034) has the molecular formula C10H19NO and a molecular weight of 169.27 g/mol. Its IUPAC name is (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.

Molecular Properties

Compound Name(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
PubChem CID134400034
Molecular FormulaC10H19NO
Molecular Weight169.27 g/mol
Exact Mass169.15
IUPAC Name(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
SMILESCOC1CC[C@@H]2CN(C)C[C@@H]2C1
InChIInChI=1S/C10H19NO/c1-11-6-8-3-4-10(12-2)5-9(8)7-11/h8-10H,3-7H2,1-2H3/t8-,9+,10?/m1/s1
InChIKeyCKUKYIDSVCQKIU-ZDGBYWQASA-N
XLogP1.36
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The IUPAC name of (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole (CID 134400034) is (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole.
What is the SMILES notation for (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The canonical SMILES for (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is COC1CC[C@@H]2CN(C)C[C@@H]2C1.
What is the InChIKey of (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
The InChIKey is CKUKYIDSVCQKIU-ZDGBYWQASA-N. The full InChI is InChI=1S/C10H19NO/c1-11-6-8-3-4-10(12-2)5-9(8)7-11/h8-10H,3-7H2,1-2H3/t8-,9+,10?/m1/s1.
What are the key properties of (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole?
(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole has a molecular weight of 169.27 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole is sourced from PubChem (CID 134400034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).