(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C16H15NO5 — CID 129427956

IUPAC(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@](OC)(O3)[C@H]2C1=O
InChIInChI=1S/C16H15NO5/c1-20-10-6-4-3-5-9(10)17-14(18)12-11-7-8-16(21-2,22-11)13(12)15(17)19/h3-8,11-13H,1-2H3/t11-,12+,13-,16-/m1/s1
InChIKeyFYWDFDIJINKTMW-OQMKEHIESA-N
MW301.30 g/mol
LogP1.11
Rot. Bonds3

About (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 129427956) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID129427956
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCOc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@](OC)(O3)[C@H]2C1=O
InChIInChI=1S/C16H15NO5/c1-20-10-6-4-3-5-9(10)17-14(18)12-11-7-8-16(21-2,22-11)13(12)15(17)19/h3-8,11-13H,1-2H3/t11-,12+,13-,16-/m1/s1
InChIKeyFYWDFDIJINKTMW-OQMKEHIESA-N
XLogP1.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 23310343
[(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl acetate
CID 126304367
(3aR,4R,7R,7aS)-2-(2-methoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98198039
4-(2-methoxyphenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2829122
(3aS,4S,7R,7aS)-2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11860421
2-(2-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2856238
(1S,2R,3S,7S,8S,9R,10S,14R)-5,12-bis(2-methoxyphenyl)-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-ene-4,6,11,13-tetrone
CID 124722645
(3aR,4R,7S,7aR)-7-methyl-2-[2-(trifluoromethyl)phenyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 126309422
(3aS,4R,7R,7aS)-2-(2-methoxy-4-nitrophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555498
5-(2-methoxyphenyl)-1-phenylspiro[3a,6a-dihydro-1H-furo[3,4-c]pyrrole-3,2'-indene]-1',3',4,6-tetrone
CID 4616731
(1S,2S,6R,7S,8S,10R)-4-(2-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124715203
(3aS,4R,7S,7aS)-7-methyl-2-(2-phenylphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 30088250

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 129427956) is (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is COc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@@](OC)(O3)[C@H]2C1=O.
What is the InChIKey of (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is FYWDFDIJINKTMW-OQMKEHIESA-N. The full InChI is InChI=1S/C16H15NO5/c1-20-10-6-4-3-5-9(10)17-14(18)12-11-7-8-16(21-2,22-11)13(12)15(17)19/h3-8,11-13H,1-2H3/t11-,12+,13-,16-/m1/s1.
What are the key properties of (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 301.30 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7R,7aS)-7-methoxy-2-(2-methoxyphenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 129427956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).