3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione

C26H24N2O9 — CID 11466320

IUPAC3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3=CC(=O)N(C)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C26H24N2O9/c1-28-20(29)8-15(25(28)31)27-23-13-7-17-16(36-10-37-17)6-12(13)21(22-14(23)9-35-26(22)32)11-4-18(33-2)24(30)19(5-11)34-3/h4-8,14,21-23,27,30H,9-10H2,1-3H3/t14-,21+,22-,23+/m0/s1
InChIKeyUJUMWQMKABSAID-UIJCFEMGSA-N
MW508.48 g/mol
LogP1.59
Rot. Bonds5

About 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione

3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione (PubChem CID 11466320) has the molecular formula C26H24N2O9 and a molecular weight of 508.48 g/mol. Its IUPAC name is 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione
PubChem CID11466320
Molecular FormulaC26H24N2O9
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione
SMILESCOc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3=CC(=O)N(C)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIInChI=1S/C26H24N2O9/c1-28-20(29)8-15(25(28)31)27-23-13-7-17-16(36-10-37-17)6-12(13)21(22-14(23)9-35-26(22)32)11-4-18(33-2)24(30)19(5-11)34-3/h4-8,14,21-23,27,30H,9-10H2,1-3H3/t14-,21+,22-,23+/m0/s1
InChIKeyUJUMWQMKABSAID-UIJCFEMGSA-N
XLogP1.59
TPSA132.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione (CID 11466320) is 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC3=CC(=O)N(C)C3=O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O.
What is the InChIKey of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione?
The InChIKey is UJUMWQMKABSAID-UIJCFEMGSA-N. The full InChI is InChI=1S/C26H24N2O9/c1-28-20(29)8-15(25(28)31)27-23-13-7-17-16(36-10-37-17)6-12(13)21(22-14(23)9-35-26(22)32)11-4-18(33-2)24(30)19(5-11)34-3/h4-8,14,21-23,27,30H,9-10H2,1-3H3/t14-,21+,22-,23+/m0/s1.
What are the key properties of 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione?
3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione has a molecular weight of 508.48 g/mol, XLogP of 1.59, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]amino]-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 11466320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).