(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

C10H13NO3 — CID 124811048

IUPAC(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1=O
InChIInChI=1S/C10H13NO3/c1-10-4-3-5(14-10)6-7(10)9(13)11(2)8(6)12/h5-7H,3-4H2,1-2H3/t5-,6+,7-,10-/m1/s1
InChIKeyPUSDAQCRYSQTSB-JTGULSINSA-N
MW195.22 g/mol
LogP0.17
Rot. Bonds

About (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 124811048) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID124811048
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1=O
InChIInChI=1S/C10H13NO3/c1-10-4-3-5(14-10)6-7(10)9(13)11(2)8(6)12/h5-7H,3-4H2,1-2H3/t5-,6+,7-,10-/m1/s1
InChIKeyPUSDAQCRYSQTSB-JTGULSINSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 50.17
H-Bond Donors ≤ 50
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,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 124811048) is (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is CN1C(=O)[C@H]2[C@H]3CC[C@@](C)(O3)[C@H]2C1=O.
What is the InChIKey of (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is PUSDAQCRYSQTSB-JTGULSINSA-N. The full InChI is InChI=1S/C10H13NO3/c1-10-4-3-5(14-10)6-7(10)9(13)11(2)8(6)12/h5-7H,3-4H2,1-2H3/t5-,6+,7-,10-/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 195.22 g/mol, XLogP of 0.17, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2,7-dimethyl-4,5,6,7a-tetrahydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 124811048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).