(3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C11H17NO2 — CID 134380155

IUPAC(3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC=CCN1C[C@@H]2C[C@H](O)CC[C@@H]2C1=O
InChIInChI=1S/C11H17NO2/c1-2-5-12-7-8-6-9(13)3-4-10(8)11(12)14/h2,8-10,13H,1,3-7H2/t8-,9+,10-/m0/s1
InChIKeyICOYKIJGYPOEEI-AEJSXWLSSA-N
MW195.26 g/mol
LogP0.79
Rot. Bonds2

About (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 134380155) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID134380155
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name(3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESC=CCN1C[C@@H]2C[C@H](O)CC[C@@H]2C1=O
InChIInChI=1S/C11H17NO2/c1-2-5-12-7-8-6-9(13)3-4-10(8)11(12)14/h2,8-10,13H,1,3-7H2/t8-,9+,10-/m0/s1
InChIKeyICOYKIJGYPOEEI-AEJSXWLSSA-N
XLogP0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
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 (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 134380155) is (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is C=CCN1C[C@@H]2C[C@H](O)CC[C@@H]2C1=O.
What is the InChIKey of (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is ICOYKIJGYPOEEI-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H17NO2/c1-2-5-12-7-8-6-9(13)3-4-10(8)11(12)14/h2,8-10,13H,1,3-7H2/t8-,9+,10-/m0/s1.
What are the key properties of (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 195.26 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-hydroxy-2-prop-2-enyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 134380155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).