(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C24H25NO4 — CID 99736229

IUPAC(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3cccc(O[C@@H](C)C(=O)c4ccccc4)c3)C(=O)[C@H]2C1
InChIInChI=1S/C24H25NO4/c1-15-11-12-20-21(13-15)24(28)25(23(20)27)18-9-6-10-19(14-18)29-16(2)22(26)17-7-4-3-5-8-17/h3-10,14-16,20-21H,11-13H2,1-2H3/t15-,16+,20+,21+/m1/s1
InChIKeyVSUVSGHYAZPWNA-ALGWMNEGSA-N
MW391.47 g/mol
LogP4.26
Rot. Bonds5

About (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 99736229) has the molecular formula C24H25NO4 and a molecular weight of 391.47 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID99736229
Molecular FormulaC24H25NO4
Molecular Weight391.47 g/mol
Exact Mass391.18
IUPAC Name(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESC[C@@H]1CC[C@@H]2C(=O)N(c3cccc(O[C@@H](C)C(=O)c4ccccc4)c3)C(=O)[C@H]2C1
InChIInChI=1S/C24H25NO4/c1-15-11-12-20-21(13-15)24(28)25(23(20)27)18-9-6-10-19(14-18)29-16(2)22(26)17-7-4-3-5-8-17/h3-10,14-16,20-21H,11-13H2,1-2H3/t15-,16+,20+,21+/m1/s1
InChIKeyVSUVSGHYAZPWNA-ALGWMNEGSA-N
XLogP4.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione with MolForge

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 3-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)benzoate
CID 2900333
3-[(3aR,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoic acid
CID 7074062
(3aS,7aS)-2-[4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 11892042
[3-[(3aR,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 7297987
[3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]phenyl] 2-phenylacetate
CID 124772777
(3aS,5R,7aS)-2-[3-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98255032
(4-bromophenyl) 3-[(3aS,5R,7aS)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98337635
(3,4-dimethylphenyl) 3-[(3aS,5S,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11879413
(3aS,4S,7aS)-4-methyl-2-[3-[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 11893207
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5S,7aS)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 51447971
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3aS,5R,7aR)-1,3-dioxo-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98281008
(3aR,5R,7aS)-5-methyl-2-(3-methylphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7297999

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 99736229) is (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is C[C@@H]1CC[C@@H]2C(=O)N(c3cccc(O[C@@H](C)C(=O)c4ccccc4)c3)C(=O)[C@H]2C1.
What is the InChIKey of (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is VSUVSGHYAZPWNA-ALGWMNEGSA-N. The full InChI is InChI=1S/C24H25NO4/c1-15-11-12-20-21(13-15)24(28)25(23(20)27)18-9-6-10-19(14-18)29-16(2)22(26)17-7-4-3-5-8-17/h3-10,14-16,20-21H,11-13H2,1-2H3/t15-,16+,20+,21+/m1/s1.
What are the key properties of (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 391.47 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-methyl-2-[3-[(2S)-1-oxo-1-phenylpropan-2-yl]oxyphenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 99736229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).