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

C18H21NO6 — CID 23974992

IUPAC(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C1=O
InChIInChI=1S/C18H21NO6/c1-19-16(22)11-6-9(8-20)18(24)12(15(11)17(19)23)7-14(25-18)10-4-2-3-5-13(10)21/h2-5,9,11-12,14-15,20-21,24H,6-8H2,1H3/t9-,11+,12+,14+,15+,18-/m1/s1
InChIKeyBSSHYTGXTSZZDZ-BFCZMQRUSA-N
MW347.37 g/mol
LogP0.40
Rot. Bonds2

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

(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23974992) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23974992
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCN1C(=O)[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C1=O
InChIInChI=1S/C18H21NO6/c1-19-16(22)11-6-9(8-20)18(24)12(15(11)17(19)23)7-14(25-18)10-4-2-3-5-13(10)21/h2-5,9,11-12,14-15,20-21,24H,6-8H2,1H3/t9-,11+,12+,14+,15+,18-/m1/s1
InChIKeyBSSHYTGXTSZZDZ-BFCZMQRUSA-N
XLogP0.40
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23974992) is (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CN1C(=O)[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccccc4O)C[C@@H]23)C1=O.
What is the InChIKey of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is BSSHYTGXTSZZDZ-BFCZMQRUSA-N. The full InChI is InChI=1S/C18H21NO6/c1-19-16(22)11-6-9(8-20)18(24)12(15(11)17(19)23)7-14(25-18)10-4-2-3-5-13(10)21/h2-5,9,11-12,14-15,20-21,24H,6-8H2,1H3/t9-,11+,12+,14+,15+,18-/m1/s1.
What are the key properties of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 347.37 g/mol, XLogP of 0.40, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-2-methyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23974992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).