(3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C14H17NO4 — CID 155963249

IUPAC(3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1[C@@H]1C[C@@H]3CC[C@H]1O3)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C14H17NO4/c16-13-11-9-3-4-10(19-9)12(11)14(17)15(13)7-5-6-1-2-8(7)18-6/h6-12H,1-5H2/t6-,7+,8+,9-,10+,11-,12+/m0/s1
InChIKeyZPLXXRRSRFGBQM-MEPLYZCMSA-N
MW263.29 g/mol
LogP0.47
Rot. Bonds1

About (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 155963249) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID155963249
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1[C@@H]1C[C@@H]3CC[C@H]1O3)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C14H17NO4/c16-13-11-9-3-4-10(19-9)12(11)14(17)15(13)7-5-6-1-2-8(7)18-6/h6-12H,1-5H2/t6-,7+,8+,9-,10+,11-,12+/m0/s1
InChIKeyZPLXXRRSRFGBQM-MEPLYZCMSA-N
XLogP0.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 155963249) is (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@H](C(=O)N1[C@@H]1C[C@@H]3CC[C@H]1O3)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ZPLXXRRSRFGBQM-MEPLYZCMSA-N. The full InChI is InChI=1S/C14H17NO4/c16-13-11-9-3-4-10(19-9)12(11)14(17)15(13)7-5-6-1-2-8(7)18-6/h6-12H,1-5H2/t6-,7+,8+,9-,10+,11-,12+/m0/s1.
What are the key properties of (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 263.29 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 155963249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).