5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid

C21H18ClNO9 — CID 126153007

IUPAC5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C21H18ClNO9/c1-9(24)30-19(31-10(2)25)21-7-6-20(3,32-21)14-15(21)17(27)23(16(14)26)11-4-5-13(22)12(8-11)18(28)29/h4-8,14-15,19H,1-3H3,(H,28,29)/t14-,15+,20-,21+/m1/s1
InChIKeyVVVJAXYTLBAZKW-CALQCPNCSA-N
MW463.83 g/mol
LogP1.69
Rot. Bonds5

About 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid

5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid (PubChem CID 126153007) has the molecular formula C21H18ClNO9 and a molecular weight of 463.83 g/mol. Its IUPAC name is 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
PubChem CID126153007
Molecular FormulaC21H18ClNO9
Molecular Weight463.83 g/mol
Exact Mass463.07
IUPAC Name5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
SMILESCC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12
InChIInChI=1S/C21H18ClNO9/c1-9(24)30-19(31-10(2)25)21-7-6-20(3,32-21)14-15(21)17(27)23(16(14)26)11-4-5-13(22)12(8-11)18(28)29/h4-8,14-15,19H,1-3H3,(H,28,29)/t14-,15+,20-,21+/m1/s1
InChIKeyVVVJAXYTLBAZKW-CALQCPNCSA-N
XLogP1.69
TPSA136.51 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[[(3aS,4R,7S,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 11897524
[[(3aS,4R,7R,7aS)-7-methyl-1,3-dioxo-2-phenyl-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 98099303
[acetyloxy-[2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]methyl] acetate
CID 2925228
[[(3aS,4S,7R,7aR)-2-(1,3-benzodioxol-5-yl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 1003240
[4-[4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]phenyl] acetate
CID 3566153
[[(3aS,4R,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 6554312
[[(3aS,4S,7R,7aR)-2-(3-acetylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813067
[[(3aS,4S,7R,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813071
[[(3aS,4R,7S,7aR)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 100813074
[[(3aR,4S,7R,7aS)-7-methyl-2-(3-nitrophenyl)-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 124717767
[[(3aS,4S,7R,7aS)-2-(5-chloro-2-methylphenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126340776
[[(3aS,4S,7R,7aR)-2-(4-chloro-2-nitrophenyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-4-yl]-acetyloxymethyl] acetate
CID 126337094

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid?
The IUPAC name of 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid (CID 126153007) is 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid.
What is the SMILES notation for 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid?
The canonical SMILES for 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid is CC(=O)OC(OC(C)=O)[C@@]12C=C[C@@](C)(O1)[C@H]1C(=O)N(c3ccc(Cl)c(C(=O)O)c3)C(=O)[C@H]12.
What is the InChIKey of 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid?
The InChIKey is VVVJAXYTLBAZKW-CALQCPNCSA-N. The full InChI is InChI=1S/C21H18ClNO9/c1-9(24)30-19(31-10(2)25)21-7-6-20(3,32-21)14-15(21)17(27)23(16(14)26)11-4-5-13(22)12(8-11)18(28)29/h4-8,14-15,19H,1-3H3,(H,28,29)/t14-,15+,20-,21+/m1/s1.
What are the key properties of 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid?
5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid has a molecular weight of 463.83 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,4S,7R,7aS)-4-(diacetyloxymethyl)-7-methyl-1,3-dioxo-3a,7a-dihydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 126153007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).