(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

C13H13NO4 — CID 27451087

IUPAC(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccco1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H13NO4/c15-12-10-8-3-4-9(18-8)11(10)13(16)14(12)6-7-2-1-5-17-7/h1-2,5,8-11H,3-4,6H2/t8-,9+,10-,11-/m0/s1
InChIKeyCXCPXSWLTFZANA-VLEAKVRGSA-N
MW247.25 g/mol
LogP0.94
Rot. Bonds2

About (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione

(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 27451087) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID27451087
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
SMILESO=C1[C@@H]2[C@@H](C(=O)N1Cc1ccco1)[C@H]1CC[C@@H]2O1
InChIInChI=1S/C13H13NO4/c15-12-10-8-3-4-9(18-8)11(10)13(16)14(12)6-7-2-1-5-17-7/h1-2,5,8-11H,3-4,6H2/t8-,9+,10-,11-/m0/s1
InChIKeyCXCPXSWLTFZANA-VLEAKVRGSA-N
XLogP0.94
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione with MolForge

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Related Compounds

(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
(1S,2R,3R,7R,8R,9R,10S,14S)-5,12-bis(furan-2-ylmethyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 98054016
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2179104
(3aR,4S,7R,7aR)-2-(pyridin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11874278
(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51705414
(1S,2R,6R,7S)-10-benzhydrylidene-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98053238
(3S)-3-benzyl-1-(furan-2-ylmethyl)pyrrolidine-2,5-dione
CID 795693
1,8-dibromo-17-(furan-2-ylmethyl)-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 5122182
(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 929135
(5S)-5-benzyl-3-(furan-2-ylmethyl)imidazolidine-2,4-dione
CID 11196501
2-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]acetic acid
CID 27507291
N-(2-aminophenyl)-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)propanamide
CID 119422458

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione (CID 27451087) is (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is O=C1[C@@H]2[C@@H](C(=O)N1Cc1ccco1)[C@H]1CC[C@@H]2O1.
What is the InChIKey of (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is CXCPXSWLTFZANA-VLEAKVRGSA-N. The full InChI is InChI=1S/C13H13NO4/c15-12-10-8-3-4-9(18-8)11(10)13(16)14(12)6-7-2-1-5-17-7/h1-2,5,8-11H,3-4,6H2/t8-,9+,10-,11-/m0/s1.
What are the key properties of (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione?
(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 247.25 g/mol, XLogP of 0.94, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 27451087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).