(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C14H17NO3 — CID 2179104

IUPAC(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CC[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@@H]2C1
InChIInChI=1S/C14H17NO3/c1-9-4-5-11-12(7-9)14(17)15(13(11)16)8-10-3-2-6-18-10/h2-3,6,9,11-12H,4-5,7-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyJMMKPJPQXJTMSO-ZMLRMANQSA-N
MW247.29 g/mol
LogP2.20
Rot. Bonds2

About (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 2179104) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID2179104
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@H]1CC[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@@H]2C1
InChIInChI=1S/C14H17NO3/c1-9-4-5-11-12(7-9)14(17)15(13(11)16)8-10-3-2-6-18-10/h2-3,6,9,11-12H,4-5,7-8H2,1H3/t9-,11-,12+/m0/s1
InChIKeyJMMKPJPQXJTMSO-ZMLRMANQSA-N
XLogP2.20
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aS,5R,7aS)-2-benzyl-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 124713956
(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 27451087
(1S,2S,6R,7S)-4-(furan-2-ylmethyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 20575713
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
2-(furan-2-ylmethyl)-1-(4-hydroxyphenyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256111
1-(2-fluorophenyl)-2-(furan-2-ylmethyl)-7-methyl-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78256686
1-(furan-2-ylmethyl)-3-(4-methylpiperidin-1-yl)-4-phenylpyrrole-2,5-dione
CID 110559098
(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51705414
2-(furan-2-ylmethyl)-7-methyl-1-(4-methylsulfanylphenyl)-4a,5,6,7,8,8a-hexahydro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 78254481
(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
1-(furan-2-ylmethyl)-5-methylpyrrolidin-2-one
CID 21364431
[1-(furan-2-ylmethyl)-4-methylpiperidin-2-yl]methanamine
CID 103440378

Frequently Asked Questions

What is the IUPAC name of (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 2179104) is (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@H]1CC[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is JMMKPJPQXJTMSO-ZMLRMANQSA-N. The full InChI is InChI=1S/C14H17NO3/c1-9-4-5-11-12(7-9)14(17)15(13(11)16)8-10-3-2-6-18-10/h2-3,6,9,11-12H,4-5,7-8H2,1H3/t9-,11-,12+/m0/s1.
What are the key properties of (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 247.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 2179104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).