(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

C22H25NO7S — CID 23776970

IUPAC(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
SMILESCOC[C@H]1C[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(CO)o3)O[C@]12O
InChIInChI=1S/C22H25NO7S/c1-28-11-12-7-15-19(21(26)23(20(15)25)9-14-3-2-6-31-14)16-8-18(30-22(12,16)27)17-5-4-13(10-24)29-17/h2-6,12,15-16,18-19,24,27H,7-11H2,1H3/t12-,15+,16+,18+,19+,22-/m1/s1
InChIKeyYOZQCVHRVNQCSQ-SYZAHARTSA-N
MW447.51 g/mol
LogP2.07
Rot. Bonds6

About (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

(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 (PubChem CID 23776970) has the molecular formula C22H25NO7S and a molecular weight of 447.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23776970
Molecular FormulaC22H25NO7S
Molecular Weight447.51 g/mol
Exact Mass447.14
IUPAC Name(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
SMILESCOC[C@H]1C[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(CO)o3)O[C@]12O
InChIInChI=1S/C22H25NO7S/c1-28-11-12-7-15-19(21(26)23(20(15)25)9-14-3-2-6-31-14)16-8-18(30-22(12,16)27)17-5-4-13(10-24)29-17/h2-6,12,15-16,18-19,24,27H,7-11H2,1H3/t12-,15+,16+,18+,19+,22-/m1/s1
InChIKeyYOZQCVHRVNQCSQ-SYZAHARTSA-N
XLogP2.07
TPSA109.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC[C@H]1C[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2[C@@H]2C[C@@H](c3ccc(CO)o3)O[C@]12O.
What is the InChIKey of (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?
The InChIKey is YOZQCVHRVNQCSQ-SYZAHARTSA-N. The full InChI is InChI=1S/C22H25NO7S/c1-28-11-12-7-15-19(21(26)23(20(15)25)9-14-3-2-6-31-14)16-8-18(30-22(12,16)27)17-5-4-13(10-24)29-17/h2-6,12,15-16,18-19,24,27H,7-11H2,1H3/t12-,15+,16+,18+,19+,22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 447.51 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 23776970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).