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

C27H28N2O5 — CID 135799146

IUPAC(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccccc4O)c4ccccn4)OC[C@@H]32)C1=O
InChIInChI=1S/C27H28N2O5/c1-29-26(32)19-13-18(14-30)24-20(25(19)27(29)33)15-34-23(24)10-9-16(21-7-4-5-11-28-21)12-17-6-2-3-8-22(17)31/h2-8,11-12,19-20,23,25,30-31H,9-10,13-15H2,1H3/b16-12-/t19-,20+,23-,25-/m1/s1
InChIKeyIYDVICTVQCIYCF-TYSVDTEBSA-N
MW460.53 g/mol
LogP3.05
Rot. Bonds6

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

(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135799146) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135799146
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccccc4O)c4ccccn4)OC[C@@H]32)C1=O
InChIInChI=1S/C27H28N2O5/c1-29-26(32)19-13-18(14-30)24-20(25(19)27(29)33)15-34-23(24)10-9-16(21-7-4-5-11-28-21)12-17-6-2-3-8-22(17)31/h2-8,11-12,19-20,23,25,30-31H,9-10,13-15H2,1H3/b16-12-/t19-,20+,23-,25-/m1/s1
InChIKeyIYDVICTVQCIYCF-TYSVDTEBSA-N
XLogP3.05
TPSA99.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.05
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)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135671101
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135775603
(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
[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 135799144
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135671080
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 135757666
6-[(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 135811176
(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747391
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-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 135775618
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxynaphthalen-1-yl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135744987
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dimethyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135832148
(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

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 135799146) is (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.
What is the SMILES notation for (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CN1C(=O)[C@@H]2[C@@H](CC(CO)=C3[C@@H](CC/C(=C/c4ccccc4O)c4ccccn4)OC[C@@H]32)C1=O.
What is the InChIKey of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is IYDVICTVQCIYCF-TYSVDTEBSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-29-26(32)19-13-18(14-30)24-20(25(19)27(29)33)15-34-23(24)10-9-16(21-7-4-5-11-28-21)12-17-6-2-3-8-22(17)31/h2-8,11-12,19-20,23,25,30-31H,9-10,13-15H2,1H3/b16-12-/t19-,20+,23-,25-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 460.53 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-4-(hydroxymethyl)-3-[(Z)-4-(2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135799146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).