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

C10H13NO4 — CID 58746063

IUPAC(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C10H13NO4/c1-9-3-4(12)10(2,15-9)6-5(9)7(13)11-8(6)14/h4-6,12H,3H2,1-2H3,(H,11,13,14)/t4-,5+,6-,9?,10?/m0/s1
InChIKeyDKTWODCDQNVRCU-UFTLQPKVSA-N
MW211.22 g/mol
LogP-0.81
Rot. Bonds

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

(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58746063) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58746063
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)NC(=O)[C@@H]12
InChIInChI=1S/C10H13NO4/c1-9-3-4(12)10(2,15-9)6-5(9)7(13)11-8(6)14/h4-6,12H,3H2,1-2H3,(H,11,13,14)/t4-,5+,6-,9?,10?/m0/s1
InChIKeyDKTWODCDQNVRCU-UFTLQPKVSA-N
XLogP-0.81
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58746063) is (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC12C[C@H](O)C(C)(O1)[C@@H]1C(=O)NC(=O)[C@@H]12.
What is the InChIKey of (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is DKTWODCDQNVRCU-UFTLQPKVSA-N. The full InChI is InChI=1S/C10H13NO4/c1-9-3-4(12)10(2,15-9)6-5(9)7(13)11-8(6)14/h4-6,12H,3H2,1-2H3,(H,11,13,14)/t4-,5+,6-,9?,10?/m0/s1.
What are the key properties of (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 211.22 g/mol, XLogP of -0.81, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-5-hydroxy-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58746063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).