3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

C11H17NO3 — CID 89230086

IUPAC3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCON1C(=O)C2C(C)C=CC(C)C2C1O
InChIInChI=1S/C11H17NO3/c1-6-4-5-7(2)9-8(6)10(13)12(15-3)11(9)14/h4-10,13H,1-3H3
InChIKeyLBFILWZPZASXGM-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.78
Rot. Bonds1

About 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 89230086) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID89230086
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCON1C(=O)C2C(C)C=CC(C)C2C1O
InChIInChI=1S/C11H17NO3/c1-6-4-5-7(2)9-8(6)10(13)12(15-3)11(9)14/h4-10,13H,1-3H3
InChIKeyLBFILWZPZASXGM-UHFFFAOYSA-N
XLogP0.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (CID 89230086) is 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is CON1C(=O)C2C(C)C=CC(C)C2C1O.
What is the InChIKey of 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is LBFILWZPZASXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-6-4-5-7(2)9-8(6)10(13)12(15-3)11(9)14/h4-10,13H,1-3H3.
What are the key properties of 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 211.26 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-methoxy-4,7-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 89230086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).