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

C33H32N2O5 — CID 135775606

IUPAC(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C1=O
InChIInChI=1S/C33H32N2O5/c1-35-32(37)26-18-23(19-39-25-7-3-2-4-8-25)30-27(31(26)33(35)38)20-40-29(30)15-12-22(28-9-5-6-16-34-28)17-21-10-13-24(36)14-11-21/h2-11,13-14,16-17,26-27,29,31,36H,12,15,18-20H2,1H3/b22-17-/t26-,27+,29-,31-/m1/s1
InChIKeyOPIURCLJOXXTAK-NKPHHADFSA-N
MW536.63 g/mol
LogP5.13
Rot. Bonds8

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

(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135775606) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-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-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135775606
Molecular FormulaC33H32N2O5
Molecular Weight536.63 g/mol
Exact Mass536.23
IUPAC Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C1=O
InChIInChI=1S/C33H32N2O5/c1-35-32(37)26-18-23(19-39-25-7-3-2-4-8-25)30-27(31(26)33(35)38)20-40-29(30)15-12-22(28-9-5-6-16-34-28)17-21-10-13-24(36)14-11-21/h2-11,13-14,16-17,26-27,29,31,36H,12,15,18-20H2,1H3/b22-17-/t26-,27+,29-,31-/m1/s1
InChIKeyOPIURCLJOXXTAK-NKPHHADFSA-N
XLogP5.13
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 55.13
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-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-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-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-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-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135775606) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-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-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-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-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C3[C@@H](CC/C(=C/c4ccc(O)cc4)c4ccccn4)OC[C@@H]32)C1=O.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is OPIURCLJOXXTAK-NKPHHADFSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-35-32(37)26-18-23(19-39-25-7-3-2-4-8-25)30-27(31(26)33(35)38)20-40-29(30)15-12-22(28-9-5-6-16-34-28)17-21-10-13-24(36)14-11-21/h2-11,13-14,16-17,26-27,29,31,36H,12,15,18-20H2,1H3/b22-17-/t26-,27+,29-,31-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 536.63 g/mol, XLogP of 5.13, 8 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-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135775606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).