(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

C10H19NO2 — CID 134400255

IUPAC(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCO[C@@H]1C[C@H]2CN(C)CC2C[C@@H]1O
InChIInChI=1S/C10H19NO2/c1-11-5-7-3-9(12)10(13-2)4-8(7)6-11/h7-10,12H,3-6H2,1-2H3/t7?,8-,9-,10+/m0/s1
InChIKeyBCJXSSYSMJOJCS-JVSARINNSA-N
MW185.27 g/mol
LogP0.33
Rot. Bonds1

About (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol

(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 134400255) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID134400255
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCO[C@@H]1C[C@H]2CN(C)CC2C[C@@H]1O
InChIInChI=1S/C10H19NO2/c1-11-5-7-3-9(12)10(13-2)4-8(7)6-11/h7-10,12H,3-6H2,1-2H3/t7?,8-,9-,10+/m0/s1
InChIKeyBCJXSSYSMJOJCS-JVSARINNSA-N
XLogP0.33
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 134400255) is (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CO[C@@H]1C[C@H]2CN(C)CC2C[C@@H]1O.
What is the InChIKey of (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is BCJXSSYSMJOJCS-JVSARINNSA-N. The full InChI is InChI=1S/C10H19NO2/c1-11-5-7-3-9(12)10(13-2)4-8(7)6-11/h7-10,12H,3-6H2,1-2H3/t7?,8-,9-,10+/m0/s1.
What are the key properties of (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 185.27 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,7aR)-6-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 134400255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).