(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C16H14ClNO4 — CID 99734623

IUPAC(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O
InChIInChI=1S/C16H14ClNO4/c1-8-2-3-9(17)6-10(8)18-14(20)12-11-4-5-16(7-19,22-11)13(12)15(18)21/h2-6,11-13,19H,7H2,1H3/t11-,12+,13-,16-/m0/s1
InChIKeyABVBOYDDLJKDFV-ZWUHOBOKSA-N
MW319.74 g/mol
LogP1.45
Rot. Bonds2

About (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 99734623) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID99734623
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Name(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O
InChIInChI=1S/C16H14ClNO4/c1-8-2-3-9(17)6-10(8)18-14(20)12-11-4-5-16(7-19,22-11)13(12)15(18)21/h2-6,11-13,19H,7H2,1H3/t11-,12+,13-,16-/m0/s1
InChIKeyABVBOYDDLJKDFV-ZWUHOBOKSA-N
XLogP1.45
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 ≤ 51.45
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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Related Compounds

(3aS,4R,7R,7aR)-2-(2,5-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 99724011
(3aS,4S,7R,7aR)-7-(hydroxymethyl)-2-(2-methyl-5-nitrophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811421
(3aR,4R,7R,7aR)-2-(3,4-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 100811437
(3aS,4S,7S,7aR)-2-(3-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98070496
2-(2-chlorophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5027397
2-(2,6-dimethylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 5107118
(3aR,4S,7S,7aR)-2-(2-chloro-5-nitrophenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 18555493
[acetyloxy-[2-(5-chloro-2-methylphenyl)-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2911452
7-(hydroxymethyl)-2-(2-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2898524
ethyl 5-[(3aR,4R,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 40589462
5-[(3aR,4S,7S,7aR)-7-(hydroxymethyl)-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2-chlorobenzoate
CID 23307006
(3aS,4R,7S,7aR)-7-(hydroxymethyl)-2-(4-iodophenyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 1339389

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 99734623) is (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1ccc(Cl)cc1N1C(=O)[C@@H]2[C@@H]3C=C[C@@](CO)(O3)[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is ABVBOYDDLJKDFV-ZWUHOBOKSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-8-2-3-9(17)6-10(8)18-14(20)12-11-4-5-16(7-19,22-11)13(12)15(18)21/h2-6,11-13,19H,7H2,1H3/t11-,12+,13-,16-/m0/s1.
What are the key properties of (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
(3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 319.74 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7R,7aR)-2-(5-chloro-2-methylphenyl)-7-(hydroxymethyl)-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 99734623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).