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

C9H17NO — CID 124711720

IUPAC(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1C[C@@H]2CC[C@H](O)C[C@H]2C1
InChIInChI=1S/C9H17NO/c1-10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyPKBWQDVUWRDPSL-CIUDSAMLSA-N
MW155.24 g/mol
LogP0.71
Rot. Bonds

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

(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (PubChem CID 124711720) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.

Molecular Properties

Compound Name(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
PubChem CID124711720
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
SMILESCN1C[C@@H]2CC[C@H](O)C[C@H]2C1
InChIInChI=1S/C9H17NO/c1-10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1
InChIKeyPKBWQDVUWRDPSL-CIUDSAMLSA-N
XLogP0.71
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol with MolForge

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Related Compounds

1,1-Dimethylethyl octahydro-5-hydroxy-2H-isoindole-2-carboxylate
CID 18670324
(3Ar,7as)-rel-2-boc-5-hydroxy-octahydro-2h-isoindole
CID 72207780
Octahydro-1H-isoindol-5-OL
CID 53408677
5-Methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57672091
(3aS,7aR)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 57979735
2-Phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 58885309
octahydro-1H-isoindol-5-ol hydrochloride
CID 74890071
Ethane;2-phosphanyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol
CID 91116481
tert-butyl (3aS,5R,7aR)-rel-5-hydroxy-octahydro-1H-isoindole-2-carboxylate
CID 94863803
2H-Isoindole-2-carboxylic acid, octahydro-5-hydroxy-, 1,1-dimethylethyl ester, (3aR,5S,7aS)-rel-
CID 97290586
(3aR,7aS)-rel-Octahydro-1H-isoindol-5-ol
CID 118705044
(3aR,7aS)-5-methoxy-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindole
CID 134400034

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The IUPAC name of (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol (CID 124711720) is (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol.
What is the SMILES notation for (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The canonical SMILES for (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is CN1C[C@@H]2CC[C@H](O)C[C@H]2C1.
What is the InChIKey of (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
The InChIKey is PKBWQDVUWRDPSL-CIUDSAMLSA-N. The full InChI is InChI=1S/C9H17NO/c1-10-5-7-2-3-9(11)4-8(7)6-10/h7-9,11H,2-6H2,1H3/t7-,8-,9-/m0/s1.
What are the key properties of (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol?
(3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol has a molecular weight of 155.24 g/mol, XLogP of 0.71, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aR)-2-methyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-ol is sourced from PubChem (CID 124711720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).