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

C25H25NO8 — CID 23834816

IUPACmethyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4cccc(O)c4)C[C@@H]23)C1=O
InChIInChI=1S/C25H25NO8/c1-32-24(30)26-22(28)18-11-15(13-33-17-8-3-2-4-9-17)25(31)19(21(18)23(26)29)12-20(34-25)14-6-5-7-16(27)10-14/h2-10,15,18-21,27,31H,11-13H2,1H3/t15-,18+,19+,20+,21+,25-/m1/s1
InChIKeyAAVFSHGKETUBDS-MPNCPCASSA-N
MW467.47 g/mol
LogP2.62
Rot. Bonds4

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

methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate (PubChem CID 23834816) has the molecular formula C25H25NO8 and a molecular weight of 467.47 g/mol. Its IUPAC name is methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
PubChem CID23834816
Molecular FormulaC25H25NO8
Molecular Weight467.47 g/mol
Exact Mass467.16
IUPAC Namemethyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4cccc(O)c4)C[C@@H]23)C1=O
InChIInChI=1S/C25H25NO8/c1-32-24(30)26-22(28)18-11-15(13-33-17-8-3-2-4-9-17)25(31)19(21(18)23(26)29)12-20(34-25)14-6-5-7-16(27)10-14/h2-10,15,18-21,27,31H,11-13H2,1H3/t15-,18+,19+,20+,21+,25-/m1/s1
InChIKeyAAVFSHGKETUBDS-MPNCPCASSA-N
XLogP2.62
TPSA122.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-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,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
The IUPAC name of methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate (CID 23834816) is methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate is COC(=O)N1C(=O)[C@H]2[C@H](C[C@H](COc3ccccc3)[C@@]3(O)O[C@H](c4cccc(O)c4)C[C@@H]23)C1=O.
What is the InChIKey of methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
The InChIKey is AAVFSHGKETUBDS-MPNCPCASSA-N. The full InChI is InChI=1S/C25H25NO8/c1-32-24(30)26-22(28)18-11-15(13-33-17-8-3-2-4-9-17)25(31)19(21(18)23(26)29)12-20(34-25)14-6-5-7-16(27)10-14/h2-10,15,18-21,27,31H,11-13H2,1H3/t15-,18+,19+,20+,21+,25-/m1/s1.
What are the key properties of methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate?
methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate has a molecular weight of 467.47 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-(3-hydroxyphenyl)-1,3-dioxo-5-(phenoxymethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate is sourced from PubChem (CID 23834816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).