(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C12H17NO4 — CID 24988922

IUPAC(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)(CO)N1C(=O)C2C(C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C12H17NO4/c1-12(2,5-14)13-10(15)8-6-3-4-7(17-6)9(8)11(13)16/h6-9,14H,3-5H2,1-2H3/t6-,7-,8?,9?/m1/s1
InChIKeyBOPRYLNPYBAUQD-PZYMCFGQSA-N
MW239.27 g/mol
LogP-0.08
Rot. Bonds2

About (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 24988922) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID24988922
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(C)(CO)N1C(=O)C2C(C1=O)[C@H]1CC[C@H]2O1
InChIInChI=1S/C12H17NO4/c1-12(2,5-14)13-10(15)8-6-3-4-7(17-6)9(8)11(13)16/h6-9,14H,3-5H2,1-2H3/t6-,7-,8?,9?/m1/s1
InChIKeyBOPRYLNPYBAUQD-PZYMCFGQSA-N
XLogP-0.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
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 (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 24988922) is (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is CC(C)(CO)N1C(=O)C2C(C1=O)[C@H]1CC[C@H]2O1.
What is the InChIKey of (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is BOPRYLNPYBAUQD-PZYMCFGQSA-N. The full InChI is InChI=1S/C12H17NO4/c1-12(2,5-14)13-10(15)8-6-3-4-7(17-6)9(8)11(13)16/h6-9,14H,3-5H2,1-2H3/t6-,7-,8?,9?/m1/s1.
What are the key properties of (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 239.27 g/mol, XLogP of -0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R)-2-(1-hydroxy-2-methylpropan-2-yl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 24988922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).