(3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C26H28N2O5 — CID 23918608

IUPAC(3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C26H28N2O5/c1-15-11-19-24(26(31)28(2)25(19)30)20-14-32-22(23(15)20)9-6-16(21-5-3-4-10-27-21)12-17-7-8-18(13-29)33-17/h3-5,7-8,10,12,19-20,22,24,29H,6,9,11,13-14H2,1-2H3/b16-12-/t19-,20+,22-,24-/m1/s1
InChIKeyXSHDDXZGPRCGMM-YMULXEMHSA-N
MW448.52 g/mol
LogP3.45
Rot. Bonds6

About (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23918608) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23918608
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Name(3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C26H28N2O5/c1-15-11-19-24(26(31)28(2)25(19)30)20-14-32-22(23(15)20)9-6-16(21-5-3-4-10-27-21)12-17-7-8-18(13-29)33-17/h3-5,7-8,10,12,19-20,22,24,29H,6,9,11,13-14H2,1-2H3/b16-12-/t19-,20+,22-,24-/m1/s1
InChIKeyXSHDDXZGPRCGMM-YMULXEMHSA-N
XLogP3.45
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23918608) is (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC1=C2[C@@H](CC/C(=C/c3ccc(CO)o3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is XSHDDXZGPRCGMM-YMULXEMHSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-15-11-19-24(26(31)28(2)25(19)30)20-14-32-22(23(15)20)9-6-16(21-5-3-4-10-27-21)12-17-7-8-18(13-29)33-17/h3-5,7-8,10,12,19-20,22,24,29H,6,9,11,13-14H2,1-2H3/b16-12-/t19-,20+,22-,24-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 448.52 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(Z)-4-[5-(hydroxymethyl)furan-2-yl]-3-pyridin-2-ylbut-3-enyl]-4,7-dimethyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23918608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).