[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate

C38H52Br3NO16 — CID 129150425

IUPAC[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
SMILESCOCC(C)(COC(=O)C(C)(C)Br)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O
InChIInChI=1S/C38H52Br3NO16/c1-33(2,39)27(45)53-16-36(7,15-51-10)31(49)56-19-37(8,30(48)52-14-13-42-25(43)23-21-11-12-22(58-21)24(23)26(42)44)20-57-32(50)38(9,17-54-28(46)34(3,4)40)18-55-29(47)35(5,6)41/h11-12,21-24H,13-20H2,1-10H3/t21?,22?,23-,24+,36?,37?
InChIKeyWVTWCZWJTUKKHA-ACWSLKESSA-N
MW1018.54 g/mol
LogP3.37
Rot. Bonds21

About [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate

[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate (PubChem CID 129150425) has the molecular formula C38H52Br3NO16 and a molecular weight of 1018.54 g/mol. Its IUPAC name is [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate.

Molecular Properties

Compound Name[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
PubChem CID129150425
Molecular FormulaC38H52Br3NO16
Molecular Weight1018.54 g/mol
Exact Mass1015.08
IUPAC Name[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate
SMILESCOCC(C)(COC(=O)C(C)(C)Br)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O
InChIInChI=1S/C38H52Br3NO16/c1-33(2,39)27(45)53-16-36(7,15-51-10)31(49)56-19-37(8,30(48)52-14-13-42-25(43)23-21-11-12-22(58-21)24(23)26(42)44)20-57-32(50)38(9,17-54-28(46)34(3,4)40)18-55-29(47)35(5,6)41/h11-12,21-24H,13-20H2,1-10H3/t21?,22?,23-,24+,36?,37?
InChIKeyWVTWCZWJTUKKHA-ACWSLKESSA-N
XLogP3.37
TPSA213.64 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001018.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
The IUPAC name of [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate (CID 129150425) is [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate.
What is the SMILES notation for [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
The canonical SMILES for [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate is COCC(C)(COC(=O)C(C)(C)Br)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)C(C)(C)Br)COC(=O)C(C)(C)Br)C(=O)OCCN1C(=O)[C@@H]2C3C=CC(O3)[C@@H]2C1=O.
What is the InChIKey of [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
The InChIKey is WVTWCZWJTUKKHA-ACWSLKESSA-N. The full InChI is InChI=1S/C38H52Br3NO16/c1-33(2,39)27(45)53-16-36(7,15-51-10)31(49)56-19-37(8,30(48)52-14-13-42-25(43)23-21-11-12-22(58-21)24(23)26(42)44)20-57-32(50)38(9,17-54-28(46)34(3,4)40)18-55-29(47)35(5,6)41/h11-12,21-24H,13-20H2,1-10H3/t21?,22?,23-,24+,36?,37?.
What are the key properties of [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate?
[3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate has a molecular weight of 1018.54 g/mol, XLogP of 3.37, 21 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]ethoxy]-2-[[3-(2-bromo-2-methylpropanoyl)oxy-2-[(2-bromo-2-methylpropanoyl)oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropyl] 2-[(2-bromo-2-methylpropanoyl)oxymethyl]-3-methoxy-2-methylpropanoate is sourced from PubChem (CID 129150425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).