(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one

C11H17NO2 — CID 11745553

IUPAC(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one
SMILESCC1=C(C)C[C@H]2C(=O)N[C@H](CO)[C@H]2C1
InChIInChI=1S/C11H17NO2/c1-6-3-8-9(4-7(6)2)11(14)12-10(8)5-13/h8-10,13H,3-5H2,1-2H3,(H,12,14)/t8-,9+,10+/m0/s1
InChIKeyGVOJNIXCAHWETQ-IVZWLZJFSA-N
MW195.26 g/mol
LogP0.84
Rot. Bonds1

About (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one

(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one (PubChem CID 11745553) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one
PubChem CID11745553
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one
SMILESCC1=C(C)C[C@H]2C(=O)N[C@H](CO)[C@H]2C1
InChIInChI=1S/C11H17NO2/c1-6-3-8-9(4-7(6)2)11(14)12-10(8)5-13/h8-10,13H,3-5H2,1-2H3,(H,12,14)/t8-,9+,10+/m0/s1
InChIKeyGVOJNIXCAHWETQ-IVZWLZJFSA-N
XLogP0.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.84
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 (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The IUPAC name of (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one (CID 11745553) is (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one.
What is the SMILES notation for (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The canonical SMILES for (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one is CC1=C(C)C[C@H]2C(=O)N[C@H](CO)[C@H]2C1.
What is the InChIKey of (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
The InChIKey is GVOJNIXCAHWETQ-IVZWLZJFSA-N. The full InChI is InChI=1S/C11H17NO2/c1-6-3-8-9(4-7(6)2)11(14)12-10(8)5-13/h8-10,13H,3-5H2,1-2H3,(H,12,14)/t8-,9+,10+/m0/s1.
What are the key properties of (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one?
(3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one has a molecular weight of 195.26 g/mol, XLogP of 0.84, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-(hydroxymethyl)-5,6-dimethyl-2,3,3a,4,7,7a-hexahydroisoindol-1-one is sourced from PubChem (CID 11745553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).