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

C32H36N2O5 — CID 135569355

IUPAC(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C(=O)N1C1CCCCC1
InChIInChI=1S/C32H36N2O5/c35-18-22-17-25-30(32(38)34(31(25)37)23-6-2-1-3-7-23)26-19-39-28(29(22)26)14-11-21(27-8-4-5-15-33-27)16-20-9-12-24(36)13-10-20/h4-5,8-10,12-13,15-16,23,25-26,28,30,35-36H,1-3,6-7,11,14,17-19H2/b21-16-/t25-,26+,28-,30-/m1/s1
InChIKeyPFBLQDVETYMLKI-XUDHZPARSA-N
MW528.65 g/mol
LogP4.75
Rot. Bonds7

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

(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135569355) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135569355
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESO=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C(=O)N1C1CCCCC1
InChIInChI=1S/C32H36N2O5/c35-18-22-17-25-30(32(38)34(31(25)37)23-6-2-1-3-7-23)26-19-39-28(29(22)26)14-11-21(27-8-4-5-15-33-27)16-20-9-12-24(36)13-10-20/h4-5,8-10,12-13,15-16,23,25-26,28,30,35-36H,1-3,6-7,11,14,17-19H2/b21-16-/t25-,26+,28-,30-/m1/s1
InChIKeyPFBLQDVETYMLKI-XUDHZPARSA-N
XLogP4.75
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.75
H-Bond Donors ≤ 52
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)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-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)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135569355) is (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is O=C1[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C(=O)N1C1CCCCC1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is PFBLQDVETYMLKI-XUDHZPARSA-N. The full InChI is InChI=1S/C32H36N2O5/c35-18-22-17-25-30(32(38)34(31(25)37)23-6-2-1-3-7-23)26-19-39-28(29(22)26)14-11-21(27-8-4-5-15-33-27)16-20-9-12-24(36)13-10-20/h4-5,8-10,12-13,15-16,23,25-26,28,30,35-36H,1-3,6-7,11,14,17-19H2/b21-16-/t25-,26+,28-,30-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 528.65 g/mol, XLogP of 4.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-cyclohexyl-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135569355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).