(3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

C10H13NO3 — CID 10954464

IUPAC(3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)NC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H13NO3/c1-9-5-3-4-6(14-5)10(9,2)8(13)11-7(9)12/h5-6H,3-4H2,1-2H3,(H,11,12,13)/t5-,6+,9+,10-
InChIKeyPHOUKBDDOYWEMY-XCVPVQRUSA-N
MW195.22 g/mol
LogP0.22
Rot. Bonds

About (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 10954464) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID10954464
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C(=O)NC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C10H13NO3/c1-9-5-3-4-6(14-5)10(9,2)8(13)11-7(9)12/h5-6H,3-4H2,1-2H3,(H,11,12,13)/t5-,6+,9+,10-
InChIKeyPHOUKBDDOYWEMY-XCVPVQRUSA-N
XLogP0.22
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 10954464) is (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C(=O)NC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PHOUKBDDOYWEMY-XCVPVQRUSA-N. The full InChI is InChI=1S/C10H13NO3/c1-9-5-3-4-6(14-5)10(9,2)8(13)11-7(9)12/h5-6H,3-4H2,1-2H3,(H,11,12,13)/t5-,6+,9+,10-.
What are the key properties of (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.22, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aS)-3a,7a-dimethyl-4,5,6,7-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 10954464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).