(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C19H23NO3 — CID 929135

IUPAC(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)=C[C@H]1C=C(C)[C@H](C)[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@H]12
InChIInChI=1S/C19H23NO3/c1-11(2)8-14-9-12(3)13(4)16-17(14)19(22)20(18(16)21)10-15-6-5-7-23-15/h5-9,13-14,16-17H,10H2,1-4H3/t13-,14-,16-,17+/m0/s1
InChIKeyKIACIYWUDNJWJO-NXNVCVFFSA-N
MW313.40 g/mol
LogP3.56
Rot. Bonds3

About (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 929135) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID929135
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC(C)=C[C@H]1C=C(C)[C@H](C)[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@H]12
InChIInChI=1S/C19H23NO3/c1-11(2)8-14-9-12(3)13(4)16-17(14)19(22)20(18(16)21)10-15-6-5-7-23-15/h5-9,13-14,16-17H,10H2,1-4H3/t13-,14-,16-,17+/m0/s1
InChIKeyKIACIYWUDNJWJO-NXNVCVFFSA-N
XLogP3.56
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
(3aR,4S,7R,7aR)-2-(furan-2-ylmethyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 27451087
(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
(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
(3aR,5S,7aS)-2-(furan-2-ylmethyl)-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2179104
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
(1R,2R,6R,7S,8S)-4-(furan-2-ylmethyl)-8-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51705414
(5S)-5-benzyl-3-(furan-2-ylmethyl)imidazolidine-2,4-dione
CID 11196501
(3S)-3-benzyl-1-(furan-2-ylmethyl)pyrrolidine-2,5-dione
CID 795693
(3R,4S)-1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 79420188
1-(furan-2-ylmethyl)pyrrolidine-3,4-diol
CID 106671878
(2R,3R)-1-(furan-2-ylmethyl)-2,3-dimethylpiperidin-4-one
CID 6553776

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (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) is (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC(C)=C[C@H]1C=C(C)[C@H](C)[C@@H]2C(=O)N(Cc3ccco3)C(=O)[C@H]12.
What is the InChIKey of (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KIACIYWUDNJWJO-NXNVCVFFSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11(2)8-14-9-12(3)13(4)16-17(14)19(22)20(18(16)21)10-15-6-5-7-23-15/h5-9,13-14,16-17H,10H2,1-4H3/t13-,14-,16-,17+/m0/s1.
What are the key properties of (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 313.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7S,7aR)-2-(furan-2-ylmethyl)-4,5-dimethyl-7-(2-methylprop-1-enyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 929135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).