(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol

C9H17NO — CID 59101628

IUPAC(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
SMILESC[C@H]1CC[C@H](O)[C@H]2CNCC12
InChIInChI=1S/C9H17NO/c1-6-2-3-9(11)8-5-10-4-7(6)8/h6-11H,2-5H2,1H3/t6-,7?,8-,9-/m0/s1
InChIKeyYXCLJCGHABCRAH-IVNRMCIBSA-N
MW155.24 g/mol
LogP0.61
Rot. Bonds

About (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol

(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol (PubChem CID 59101628) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol.

Molecular Properties

Compound Name(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
PubChem CID59101628
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol
SMILESC[C@H]1CC[C@H](O)[C@H]2CNCC12
InChIInChI=1S/C9H17NO/c1-6-2-3-9(11)8-5-10-4-7(6)8/h6-11H,2-5H2,1H3/t6-,7?,8-,9-/m0/s1
InChIKeyYXCLJCGHABCRAH-IVNRMCIBSA-N
XLogP0.61
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
The IUPAC name of (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol (CID 59101628) is (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol.
What is the SMILES notation for (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
The canonical SMILES for (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol is C[C@H]1CC[C@H](O)[C@H]2CNCC12.
What is the InChIKey of (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
The InChIKey is YXCLJCGHABCRAH-IVNRMCIBSA-N. The full InChI is InChI=1S/C9H17NO/c1-6-2-3-9(11)8-5-10-4-7(6)8/h6-11H,2-5H2,1H3/t6-,7?,8-,9-/m0/s1.
What are the key properties of (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol?
(3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol has a molecular weight of 155.24 g/mol, XLogP of 0.61, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7S)-7-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-4-ol is sourced from PubChem (CID 59101628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).