(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

C18H19NO4 — CID 58746061

IUPAC(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)cc1
InChIInChI=1S/C18H19NO4/c1-10(20)11-4-6-12(7-5-11)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)23-18/h4-7,13-14H,8-9H2,1-3H3/t13-,14+,17?,18?
InChIKeyJTVYBACGDXKSBT-MWABVPJASA-N
MW313.35 g/mol
LogP2.34
Rot. Bonds2

About (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione

(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 58746061) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
PubChem CID58746061
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
SMILESCC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)cc1
InChIInChI=1S/C18H19NO4/c1-10(20)11-4-6-12(7-5-11)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)23-18/h4-7,13-14H,8-9H2,1-3H3/t13-,14+,17?,18?
InChIKeyJTVYBACGDXKSBT-MWABVPJASA-N
XLogP2.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione (CID 58746061) is (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is CC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)C2(C)CCC3(C)O2)cc1.
What is the InChIKey of (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is JTVYBACGDXKSBT-MWABVPJASA-N. The full InChI is InChI=1S/C18H19NO4/c1-10(20)11-4-6-12(7-5-11)19-15(21)13-14(16(19)22)18(3)9-8-17(13,2)23-18/h4-7,13-14H,8-9H2,1-3H3/t13-,14+,17?,18?.
What are the key properties of (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione?
(3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 313.35 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-acetylphenyl)-4,7-dimethyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 58746061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).