2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

C93H112N4O22 — CID 176774733

IUPAC2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(C(c2cc(C)c(O)c(C)c2)C23C=CC(O2)C2C(=O)N(CCC(C)CC(C)(C)CN4C(=O)C5C6C=CC(COCC(O)COCOCC(O)COCC78C=CC(O7)C7C(=O)N(CCC(C)CC(C)(C)CN9C(=O)C%10C%11C=CC(C(c%12cc(C)c(O)c(C)c%12)c%12cc(C)c(O)c(C)c%12)(O%11)C%10C9=O)C(=O)C78)(O6)C5C4=O)C(=O)C23)cc(C)c1O
InChIInChI=1S/C93H112N4O22/c1-46(36-89(13,14)42-97-83(107)69-65-18-24-93(119-65,75(69)87(97)111)71(58-31-52(7)78(102)53(8)32-58)59-33-54(9)79(103)55(10)34-59)19-25-94-80(104)66-62-15-21-90(116-62,72(66)84(94)108)43-112-37-60(98)39-114-45-115-40-61(99)38-113-44-91-22-16-63(117-91)67-73(91)85(109)96(82(67)106)41-88(11,12)35-47(2)20-26-95-81(105)68-64-17-23-92(118-64,74(68)86(95)110)70(56-27-48(3)76(100)49(4)28-56)57-29-50(5)77(101)51(6)30-57/h15-18,21-24,27-34,46-47,60-75,98-103H,19-20,25-26,35-45H2,1-14H3
InChIKeyOLENEXJFCQYLBM-UHFFFAOYSA-N
MW1637.92 g/mol
LogP8.81
Rot. Bonds34

About 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione

2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (PubChem CID 176774733) has the molecular formula C93H112N4O22 and a molecular weight of 1637.92 g/mol. Its IUPAC name is 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
PubChem CID176774733
Molecular FormulaC93H112N4O22
Molecular Weight1637.92 g/mol
Exact Mass1636.78
IUPAC Name2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
SMILESCc1cc(C(c2cc(C)c(O)c(C)c2)C23C=CC(O2)C2C(=O)N(CCC(C)CC(C)(C)CN4C(=O)C5C6C=CC(COCC(O)COCOCC(O)COCC78C=CC(O7)C7C(=O)N(CCC(C)CC(C)(C)CN9C(=O)C%10C%11C=CC(C(c%12cc(C)c(O)c(C)c%12)c%12cc(C)c(O)c(C)c%12)(O%11)C%10C9=O)C(=O)C78)(O6)C5C4=O)C(=O)C23)cc(C)c1O
InChIInChI=1S/C93H112N4O22/c1-46(36-89(13,14)42-97-83(107)69-65-18-24-93(119-65,75(69)87(97)111)71(58-31-52(7)78(102)53(8)32-58)59-33-54(9)79(103)55(10)34-59)19-25-94-80(104)66-62-15-21-90(116-62,72(66)84(94)108)43-112-37-60(98)39-114-45-115-40-61(99)38-113-44-91-22-16-63(117-91)67-73(91)85(109)96(82(67)106)41-88(11,12)35-47(2)20-26-95-81(105)68-64-17-23-92(118-64,74(68)86(95)110)70(56-27-48(3)76(100)49(4)28-56)57-29-50(5)77(101)51(6)30-57/h15-18,21-24,27-34,46-47,60-75,98-103H,19-20,25-26,35-45H2,1-14H3
InChIKeyOLENEXJFCQYLBM-UHFFFAOYSA-N
XLogP8.81
TPSA344.74 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds34
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001637.92
LogP ≤ 58.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The IUPAC name of 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione (CID 176774733) is 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione.
What is the SMILES notation for 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The canonical SMILES for 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is Cc1cc(C(c2cc(C)c(O)c(C)c2)C23C=CC(O2)C2C(=O)N(CCC(C)CC(C)(C)CN4C(=O)C5C6C=CC(COCC(O)COCOCC(O)COCC78C=CC(O7)C7C(=O)N(CCC(C)CC(C)(C)CN9C(=O)C%10C%11C=CC(C(c%12cc(C)c(O)c(C)c%12)c%12cc(C)c(O)c(C)c%12)(O%11)C%10C9=O)C(=O)C78)(O6)C5C4=O)C(=O)C23)cc(C)c1O.
What is the InChIKey of 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
The InChIKey is OLENEXJFCQYLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H112N4O22/c1-46(36-89(13,14)42-97-83(107)69-65-18-24-93(119-65,75(69)87(97)111)71(58-31-52(7)78(102)53(8)32-58)59-33-54(9)79(103)55(10)34-59)19-25-94-80(104)66-62-15-21-90(116-62,72(66)84(94)108)43-112-37-60(98)39-114-45-115-40-61(99)38-113-44-91-22-16-63(117-91)67-73(91)85(109)96(82(67)106)41-88(11,12)35-47(2)20-26-95-81(105)68-64-17-23-92(118-64,74(68)86(95)110)70(56-27-48(3)76(100)49(4)28-56)57-29-50(5)77(101)51(6)30-57/h15-18,21-24,27-34,46-47,60-75,98-103H,19-20,25-26,35-45H2,1-14H3.
What are the key properties of 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione?
2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione has a molecular weight of 1637.92 g/mol, XLogP of 8.81, 34 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-3,5,5-trimethylhexyl]-7-[[3-[[3-[[2-[6-[7-[bis(4-hydroxy-3,5-dimethylphenyl)methyl]-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]-2,2,4-trimethylhexyl]-1,3-dioxo-7,7a-dihydro-3aH-4,7-epoxyisoindol-4-yl]methoxy]-2-hydroxypropoxy]methoxy]-2-hydroxypropoxy]methyl]-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione is sourced from PubChem (CID 176774733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).