2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C30H32N2O6 — CID 70994759

IUPAC2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(c3cc(C(C)(C)c4ccc(O)c(C)c4)ccc3O)C(=O)C12
InChIInChI=1S/C30H32N2O6/c1-15-11-18(6-8-23(15)33)30(3,4)19-7-9-24(34)22(13-19)32-28(37)21-12-17(10-16(2)26(21)29(32)38)20-14-25(35)31(5)27(20)36/h6-11,13,17,20-21,26,33-34H,12,14H2,1-5H3
InChIKeyWAVCXPVASZPNSD-UHFFFAOYSA-N
MW516.59 g/mol
LogP3.81
Rot. Bonds4

About 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 70994759) has the molecular formula C30H32N2O6 and a molecular weight of 516.59 g/mol. Its IUPAC name is 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID70994759
Molecular FormulaC30H32N2O6
Molecular Weight516.59 g/mol
Exact Mass516.23
IUPAC Name2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(c3cc(C(C)(C)c4ccc(O)c(C)c4)ccc3O)C(=O)C12
InChIInChI=1S/C30H32N2O6/c1-15-11-18(6-8-23(15)33)30(3,4)19-7-9-24(34)22(13-19)32-28(37)21-12-17(10-16(2)26(21)29(32)38)20-14-25(35)31(5)27(20)36/h6-11,13,17,20-21,26,33-34H,12,14H2,1-5H3
InChIKeyWAVCXPVASZPNSD-UHFFFAOYSA-N
XLogP3.81
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.59
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 70994759) is 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1=CC(C2CC(=O)N(C)C2=O)CC2C(=O)N(c3cc(C(C)(C)c4ccc(O)c(C)c4)ccc3O)C(=O)C12.
What is the InChIKey of 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is WAVCXPVASZPNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O6/c1-15-11-18(6-8-23(15)33)30(3,4)19-7-9-24(34)22(13-19)32-28(37)21-12-17(10-16(2)26(21)29(32)38)20-14-25(35)31(5)27(20)36/h6-11,13,17,20-21,26,33-34H,12,14H2,1-5H3.
What are the key properties of 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 516.59 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-5-[2-(4-hydroxy-3-methylphenyl)propan-2-yl]phenyl]-7-methyl-5-(1-methyl-2,5-dioxopyrrolidin-3-yl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 70994759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).