methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate

C21H25NO7 — CID 23806040

IUPACmethyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
SMILESCCC[C@H]1C[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cccc(O)c3)O[C@]12O
InChIInChI=1S/C21H25NO7/c1-3-5-12-9-14-17(19(25)22(18(14)24)20(26)28-2)15-10-16(29-21(12,15)27)11-6-4-7-13(23)8-11/h4,6-8,12,14-17,23,27H,3,5,9-10H2,1-2H3/t12-,14-,15-,16-,17-,21+/m0/s1
InChIKeyOCJNELXHAZVSNU-YRHOUTAHSA-N
MW403.43 g/mol
LogP2.35
Rot. Bonds3

About methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate

methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate (PubChem CID 23806040) has the molecular formula C21H25NO7 and a molecular weight of 403.43 g/mol. Its IUPAC name is methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
PubChem CID23806040
Molecular FormulaC21H25NO7
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Namemethyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
SMILESCCC[C@H]1C[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cccc(O)c3)O[C@]12O
InChIInChI=1S/C21H25NO7/c1-3-5-12-9-14-17(19(25)22(18(14)24)20(26)28-2)15-10-16(29-21(12,15)27)11-6-4-7-13(23)8-11/h4,6-8,12,14-17,23,27H,3,5,9-10H2,1-2H3/t12-,14-,15-,16-,17-,21+/m0/s1
InChIKeyOCJNELXHAZVSNU-YRHOUTAHSA-N
XLogP2.35
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
The IUPAC name of methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate (CID 23806040) is methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate is CCC[C@H]1C[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2[C@@H]2C[C@@H](c3cccc(O)c3)O[C@]12O.
What is the InChIKey of methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
The InChIKey is OCJNELXHAZVSNU-YRHOUTAHSA-N. The full InChI is InChI=1S/C21H25NO7/c1-3-5-12-9-14-17(19(25)22(18(14)24)20(26)28-2)15-10-16(29-21(12,15)27)11-6-4-7-13(23)8-11/h4,6-8,12,14-17,23,27H,3,5,9-10H2,1-2H3/t12-,14-,15-,16-,17-,21+/m0/s1.
What are the key properties of methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate has a molecular weight of 403.43 g/mol, XLogP of 2.35, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate is sourced from PubChem (CID 23806040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).