(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one

C12H19NO — CID 58952483

IUPAC(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCC1=C[C@@H](C)[C@H](C)[C@@H]2CNC(=O)[C@]12C
InChIInChI=1S/C12H19NO/c1-7-5-8(2)12(4)10(9(7)3)6-13-11(12)14/h5,7,9-10H,6H2,1-4H3,(H,13,14)/t7-,9+,10+,12-/m1/s1
InChIKeyFTCNLKFSQAELQW-WCXZBXRPSA-N
MW193.29 g/mol
LogP1.97
Rot. Bonds

About (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one

(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one (PubChem CID 58952483) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one.

Molecular Properties

Compound Name(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
PubChem CID58952483
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one
SMILESCC1=C[C@@H](C)[C@H](C)[C@@H]2CNC(=O)[C@]12C
InChIInChI=1S/C12H19NO/c1-7-5-8(2)12(4)10(9(7)3)6-13-11(12)14/h5,7,9-10H,6H2,1-4H3,(H,13,14)/t7-,9+,10+,12-/m1/s1
InChIKeyFTCNLKFSQAELQW-WCXZBXRPSA-N
XLogP1.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The IUPAC name of (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one (CID 58952483) is (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one.
What is the SMILES notation for (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The canonical SMILES for (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one is CC1=C[C@@H](C)[C@H](C)[C@@H]2CNC(=O)[C@]12C.
What is the InChIKey of (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
The InChIKey is FTCNLKFSQAELQW-WCXZBXRPSA-N. The full InChI is InChI=1S/C12H19NO/c1-7-5-8(2)12(4)10(9(7)3)6-13-11(12)14/h5,7,9-10H,6H2,1-4H3,(H,13,14)/t7-,9+,10+,12-/m1/s1.
What are the key properties of (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one?
(3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one has a molecular weight of 193.29 g/mol, XLogP of 1.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,7aS)-4,5,7,7a-tetramethyl-3,3a,4,5-tetrahydro-2H-isoindol-1-one is sourced from PubChem (CID 58952483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).