[(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate

C24H26N2O4 — CID 46201360

IUPAC[(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)C[C@H]2[C@H](c3ccccc3)[C@H](C#N)C(C#N)=C(C)[C@@H]2C1
InChIInChI=1S/C24H26N2O4/c1-15-19-9-24(13-29-16(2)27,14-30-17(3)28)10-20(19)23(18-7-5-4-6-8-18)22(12-26)21(15)11-25/h4-8,19-20,22-23H,9-10,13-14H2,1-3H3/t19-,20+,22+,23-/m0/s1
InChIKeyMLVQNODZDVKTEB-JVSAHFFESA-N
MW406.48 g/mol
LogP3.90
Rot. Bonds5

About [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate

[(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate (PubChem CID 46201360) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate.

Molecular Properties

Compound Name[(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate
PubChem CID46201360
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name[(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate
SMILESCC(=O)OCC1(COC(C)=O)C[C@H]2[C@H](c3ccccc3)[C@H](C#N)C(C#N)=C(C)[C@@H]2C1
InChIInChI=1S/C24H26N2O4/c1-15-19-9-24(13-29-16(2)27,14-30-17(3)28)10-20(19)23(18-7-5-4-6-8-18)22(12-26)21(15)11-25/h4-8,19-20,22-23H,9-10,13-14H2,1-3H3/t19-,20+,22+,23-/m0/s1
InChIKeyMLVQNODZDVKTEB-JVSAHFFESA-N
XLogP3.90
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate with MolForge

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Related Compounds

ethyl 5-amino-4-cyano-3-phenyl-2,3-dihydropyrrole-1-carboxylate
CID 12794972
benzonitrile;ethyl acetate;hydrate
CID 174550045
[4-(3,5-dicyano-2,6-dimethyl-1,4-dihydropyridin-4-yl)phenyl]methyl acetate
CID 70197006
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
(2S,3S)-2-acetyl-5-amino-3-phenyl-2,3-dihydrofuran-4-carbonitrile
CID 102493361
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
methyl (4R)-6-amino-5-cyano-2-(2-methoxy-2-oxoethyl)-4-phenyl-4H-pyran-3-carboxylate
CID 1473111
ethyl acetate;toluene
CID 66707740
ethyl acetate;toluene
CID 70093554
(2Z,4R)-2-(3-oxopentan-2-ylidene)-4,6-diphenyl-3,4-dihydropyran-5-carbonitrile
CID 177406248
ethyl 2-acetamido-5-cyano-4,6-diphenyl-4H-pyran-3-carboxylate
CID 12858633
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate?
The IUPAC name of [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate (CID 46201360) is [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate.
What is the SMILES notation for [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate?
The canonical SMILES for [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate is CC(=O)OCC1(COC(C)=O)C[C@H]2[C@H](c3ccccc3)[C@H](C#N)C(C#N)=C(C)[C@@H]2C1.
What is the InChIKey of [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate?
The InChIKey is MLVQNODZDVKTEB-JVSAHFFESA-N. The full InChI is InChI=1S/C24H26N2O4/c1-15-19-9-24(13-29-16(2)27,14-30-17(3)28)10-20(19)23(18-7-5-4-6-8-18)22(12-26)21(15)11-25/h4-8,19-20,22-23H,9-10,13-14H2,1-3H3/t19-,20+,22+,23-/m0/s1.
What are the key properties of [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate?
[(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate has a molecular weight of 406.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,7aR)-2-(acetyloxymethyl)-5,6-dicyano-7-methyl-4-phenyl-1,3,3a,4,5,7a-hexahydroinden-2-yl]methyl acetate is sourced from PubChem (CID 46201360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).