(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

C16H14ClNO4 — CID 98104144

IUPAC(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C16H14ClNO4/c1-15-6-7-16(8-19,22-15)12-11(15)13(20)18(14(12)21)10-5-3-2-4-9(10)17/h2-7,11-12,19H,8H2,1H3/t11-,12-,15+,16-/m1/s1
InChIKeyKAXCZSAKZGTKSB-AVRGHOLYSA-N
MW319.74 g/mol
LogP1.54
Rot. Bonds2

About (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (PubChem CID 98104144) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
PubChem CID98104144
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
SMILESC[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12
InChIInChI=1S/C16H14ClNO4/c1-15-6-7-16(8-19,22-15)12-11(15)13(20)18(14(12)21)10-5-3-2-4-9(10)17/h2-7,11-12,19H,8H2,1H3/t11-,12-,15+,16-/m1/s1
InChIKeyKAXCZSAKZGTKSB-AVRGHOLYSA-N
XLogP1.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione (CID 98104144) is (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is C[C@@]12C=C[C@](CO)(O1)[C@H]1C(=O)N(c3ccccc3Cl)C(=O)[C@@H]12.
What is the InChIKey of (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
The InChIKey is KAXCZSAKZGTKSB-AVRGHOLYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-15-6-7-16(8-19,22-15)12-11(15)13(20)18(14(12)21)10-5-3-2-4-9(10)17/h2-7,11-12,19H,8H2,1H3/t11-,12-,15+,16-/m1/s1.
What are the key properties of (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione has a molecular weight of 319.74 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7S,7aS)-2-(2-chlorophenyl)-4-(hydroxymethyl)-7-methyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 98104144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).