[(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol

C10H17NO — CID 67518732

IUPAC[(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
SMILESC[C@@H]1C=CC[C@H]2CN[C@H](CO)[C@H]21
InChIInChI=1S/C10H17NO/c1-7-3-2-4-8-5-11-9(6-12)10(7)8/h2-3,7-12H,4-6H2,1H3/t7-,8+,9-,10+/m1/s1
InChIKeyFLZAOJCNAMOKLJ-RGOKHQFPSA-N
MW167.25 g/mol
LogP0.78
Rot. Bonds1

About [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol

[(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol (PubChem CID 67518732) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol.

Molecular Properties

Compound Name[(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
PubChem CID67518732
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name[(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol
SMILESC[C@@H]1C=CC[C@H]2CN[C@H](CO)[C@H]21
InChIInChI=1S/C10H17NO/c1-7-3-2-4-8-5-11-9(6-12)10(7)8/h2-3,7-12H,4-6H2,1H3/t7-,8+,9-,10+/m1/s1
InChIKeyFLZAOJCNAMOKLJ-RGOKHQFPSA-N
XLogP0.78
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The IUPAC name of [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol (CID 67518732) is [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol.
What is the SMILES notation for [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The canonical SMILES for [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol is C[C@@H]1C=CC[C@H]2CN[C@H](CO)[C@H]21.
What is the InChIKey of [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
The InChIKey is FLZAOJCNAMOKLJ-RGOKHQFPSA-N. The full InChI is InChI=1S/C10H17NO/c1-7-3-2-4-8-5-11-9(6-12)10(7)8/h2-3,7-12H,4-6H2,1H3/t7-,8+,9-,10+/m1/s1.
What are the key properties of [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol?
[(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol has a molecular weight of 167.25 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,7R,7aS)-7-methyl-2,3,3a,4,7,7a-hexahydro-1H-isoindol-1-yl]methanol is sourced from PubChem (CID 67518732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).