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

C13H13NO6 — CID 98526069

IUPAC(3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1CC[C@@H](N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C(=O)O1
InChIInChI=1S/C13H13NO6/c15-8-4-1-5(13(18)20-8)14-11(16)9-6-2-3-7(19-6)10(9)12(14)17/h5-7,9-10H,1-4H2/t5-,6-,7-,9-,10+/m1/s1
InChIKeyQYMWCZUEONNQGM-RXMKQEINSA-N
MW279.25 g/mol
LogP-0.62
Rot. Bonds1

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

(3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98526069) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98526069
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name(3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1CC[C@@H](N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C(=O)O1
InChIInChI=1S/C13H13NO6/c15-8-4-1-5(13(18)20-8)14-11(16)9-6-2-3-7(19-6)10(9)12(14)17/h5-7,9-10H,1-4H2/t5-,6-,7-,9-,10+/m1/s1
InChIKeyQYMWCZUEONNQGM-RXMKQEINSA-N
XLogP-0.62
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

1-[(3S)-2,6-dioxooxan-3-yl]pyrrole-2,5-dione
CID 98152004
(2S,6R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 57216876
(1R,2S,6S,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98049502
(1R,2R,6R,7R)-4,10-dioxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98150795
(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
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
2-[(3S)-2,6-dioxooxan-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 124537439
(3aR,4S,7S,7aR)-2-methylsulfonyl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98478504
(3aR,4S,7R,7aS)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 110191488
(4S,7R)-2-morpholin-4-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 52947951
(3aR,4R,7R,7aR)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 124524581
(2,6-13C2)oxane-2,6-dione
CID 45039353

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 98526069) is (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1CC[C@@H](N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2CC[C@H]3O2)C(=O)O1.
What is the InChIKey of (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is QYMWCZUEONNQGM-RXMKQEINSA-N. The full InChI is InChI=1S/C13H13NO6/c15-8-4-1-5(13(18)20-8)14-11(16)9-6-2-3-7(19-6)10(9)12(14)17/h5-7,9-10H,1-4H2/t5-,6-,7-,9-,10+/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 279.25 g/mol, XLogP of -0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-2-[(3R)-2,6-dioxooxan-3-yl]-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98526069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).