(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

C23H24N2O8 — CID 23863142

IUPAC(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCC[C@H]1C[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(CO)o3)O[C@]12O
InChIInChI=1S/C23H24N2O8/c1-2-12-8-16-20(17-10-19(33-23(12,17)29)18-7-6-15(11-26)32-18)22(28)24(21(16)27)13-4-3-5-14(9-13)25(30)31/h3-7,9,12,16-17,19-20,26,29H,2,8,10-11H2,1H3/t12-,16-,17-,19-,20-,23+/m0/s1
InChIKeyZQZHXZOVXQGKHR-CICZXDARSA-N
MW456.45 g/mol
LogP2.68
Rot. Bonds5

About (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione

(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (PubChem CID 23863142) has the molecular formula C23H24N2O8 and a molecular weight of 456.45 g/mol. Its IUPAC name is (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
PubChem CID23863142
Molecular FormulaC23H24N2O8
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
SMILESCC[C@H]1C[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(CO)o3)O[C@]12O
InChIInChI=1S/C23H24N2O8/c1-2-12-8-16-20(17-10-19(33-23(12,17)29)18-7-6-15(11-26)32-18)22(28)24(21(16)27)13-4-3-5-14(9-13)25(30)31/h3-7,9,12,16-17,19-20,26,29H,2,8,10-11H2,1H3/t12-,16-,17-,19-,20-,23+/m0/s1
InChIKeyZQZHXZOVXQGKHR-CICZXDARSA-N
XLogP2.68
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione with MolForge

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Related Compounds

(3aS,5S,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-methyl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23834824
(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-(methoxymethyl)-2-(thiophen-2-ylmethyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23776970
(3aS,5R,5aR,7S,8aS,8bR)-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-5-propan-2-yl-2-propyl-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione
CID 23834828
(3aS,6R,6aS,9aR,10aS,10bR)-6a,9a-dichloro-6-[5-(hydroxymethyl)furan-2-yl]-8-methyl-2-(3-nitrophenyl)-3a,4,6,10,10a,10b-hexahydroisoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6647103
methyl (3aS,5R,5aS,7S,8aS,8bR)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-2-carboxylate
CID 23919017
(3aS,6S,11aS,11bR)-6-[5-(hydroxymethyl)furan-2-yl]-9-methyl-2-(3-nitrophenyl)-3a,4,6,11,11a,11b-hexahydronaphtho[6,7-e]isoindole-1,3,7,10-tetrone
CID 6664583
[3-[(3aS,5R,5aS,7S,8aS,8bR)-5a-hydroxy-5-(hydroxymethyl)-7-(2-hydroxyphenyl)-1,3-dioxo-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindol-2-yl]phenyl]boronic acid
CID 23890996
(1S,2S,6S,7S)-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306191
(3aR,7aS)-2-(3-nitrophenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 2245221
(3aS,6S,6aS,9aR,10aS,10bR)-6a-(4-chlorophenyl)-8-(4-fluoroanilino)-6-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
CID 6650637
(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
(1S,2S,6R,7R)-8-methyl-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7371543

Frequently Asked Questions

What is the IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The IUPAC name of (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione (CID 23863142) is (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione.
What is the SMILES notation for (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The canonical SMILES for (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is CC[C@H]1C[C@@H]2C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(CO)o3)O[C@]12O.
What is the InChIKey of (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
The InChIKey is ZQZHXZOVXQGKHR-CICZXDARSA-N. The full InChI is InChI=1S/C23H24N2O8/c1-2-12-8-16-20(17-10-19(33-23(12,17)29)18-7-6-15(11-26)32-18)22(28)24(21(16)27)13-4-3-5-14(9-13)25(30)31/h3-7,9,12,16-17,19-20,26,29H,2,8,10-11H2,1H3/t12-,16-,17-,19-,20-,23+/m0/s1.
What are the key properties of (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione?
(3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione has a molecular weight of 456.45 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,5aR,7S,8aS,8bR)-5-ethyl-5a-hydroxy-7-[5-(hydroxymethyl)furan-2-yl]-2-(3-nitrophenyl)-4,5,7,8,8a,8b-hexahydro-3aH-furo[3,2-e]isoindole-1,3-dione is sourced from PubChem (CID 23863142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).