(3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

C12H19NO2 — CID 121226603

IUPAC(3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCO[C@H]1[C@@H]2CC=C(C)C[C@@H]2C(=O)N1C
InChIInChI=1S/C12H19NO2/c1-4-15-12-9-6-5-8(2)7-10(9)11(14)13(12)3/h5,9-10,12H,4,6-7H2,1-3H3/t9-,10+,12+/m1/s1
InChIKeyIHOCQCUXOVTBSK-SCVCMEIPSA-N
MW209.29 g/mol
LogP1.79
Rot. Bonds2

About (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one

(3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (PubChem CID 121226603) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
PubChem CID121226603
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name(3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one
SMILESCCO[C@H]1[C@@H]2CC=C(C)C[C@@H]2C(=O)N1C
InChIInChI=1S/C12H19NO2/c1-4-15-12-9-6-5-8(2)7-10(9)11(14)13(12)3/h5,9-10,12H,4,6-7H2,1-3H3/t9-,10+,12+/m1/s1
InChIKeyIHOCQCUXOVTBSK-SCVCMEIPSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.79
H-Bond Donors ≤ 50
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,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one (CID 121226603) is (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is CCO[C@H]1[C@@H]2CC=C(C)C[C@@H]2C(=O)N1C.
What is the InChIKey of (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
The InChIKey is IHOCQCUXOVTBSK-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-15-12-9-6-5-8(2)7-10(9)11(14)13(12)3/h5,9-10,12H,4,6-7H2,1-3H3/t9-,10+,12+/m1/s1.
What are the key properties of (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one?
(3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-3-ethoxy-2,6-dimethyl-3a,4,7,7a-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 121226603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).