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

C27H25NO6 — CID 23776999

IUPAC(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccc(O)c5ccccc45)C[C@@H]23)C(=O)N1c1ccccc1
InChIInChI=1S/C27H25NO6/c29-14-15-12-20-24(26(32)28(25(20)31)16-6-2-1-3-7-16)21-13-23(34-27(15,21)33)19-10-11-22(30)18-9-5-4-8-17(18)19/h1-11,15,20-21,23-24,29-30,33H,12-14H2/t15-,20+,21+,23+,24+,27-/m1/s1
InChIKeyIABNULZEXOYEME-NYVPDZMGSA-N
MW459.50 g/mol
LogP3.13
Rot. Bonds3

About (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-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-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23776999) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-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-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23776999
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Name(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESO=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccc(O)c5ccccc45)C[C@@H]23)C(=O)N1c1ccccc1
InChIInChI=1S/C27H25NO6/c29-14-15-12-20-24(26(32)28(25(20)31)16-6-2-1-3-7-16)21-13-23(34-27(15,21)33)19-10-11-22(30)18-9-5-4-8-17(18)19/h1-11,15,20-21,23-24,29-30,33H,12-14H2/t15-,20+,21+,23+,24+,27-/m1/s1
InChIKeyIABNULZEXOYEME-NYVPDZMGSA-N
XLogP3.13
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 53.13
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-(4-hydroxynaphthalen-1-yl)-2-phenyl-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-(4-hydroxynaphthalen-1-yl)-2-phenyl-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-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23776999) is (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-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-(4-hydroxynaphthalen-1-yl)-2-phenyl-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-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is O=C1[C@H]2[C@H](C[C@H](CO)[C@@]3(O)O[C@H](c4ccc(O)c5ccccc45)C[C@@H]23)C(=O)N1c1ccccc1.
What is the InChIKey of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is IABNULZEXOYEME-NYVPDZMGSA-N. The full InChI is InChI=1S/C27H25NO6/c29-14-15-12-20-24(26(32)28(25(20)31)16-6-2-1-3-7-16)21-13-23(34-27(15,21)33)19-10-11-22(30)18-9-5-4-8-17(18)19/h1-11,15,20-21,23-24,29-30,33H,12-14H2/t15-,20+,21+,23+,24+,27-/m1/s1.
What are the key properties of (3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(4-hydroxynaphthalen-1-yl)-2-phenyl-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-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 459.50 g/mol, XLogP of 3.13, 3 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-(4-hydroxynaphthalen-1-yl)-2-phenyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23776999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).