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

C29H31IN2O6 — CID 135760154

IUPAC(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C29H31IN2O6/c1-32-28(34)19-13-18(14-36-2)25-20(26(19)29(32)35)15-38-23(25)8-7-17(22-6-4-5-9-31-22)10-16-11-21(30)27(33)24(12-16)37-3/h4-6,9-12,19-20,23,26,33H,7-8,13-15H2,1-3H3/b17-10-/t19-,20+,23-,26-/m1/s1
InChIKeyRKYLDEBZEIZSHP-YZHBRZKQSA-N
MW630.48 g/mol
LogP4.31
Rot. Bonds8

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

(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 135760154) has the molecular formula C29H31IN2O6 and a molecular weight of 630.48 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-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-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID135760154
Molecular FormulaC29H31IN2O6
Molecular Weight630.48 g/mol
Exact Mass630.12
IUPAC Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C29H31IN2O6/c1-32-28(34)19-13-18(14-36-2)25-20(26(19)29(32)35)15-38-23(25)8-7-17(22-6-4-5-9-31-22)10-16-11-21(30)27(33)24(12-16)37-3/h4-6,9-12,19-20,23,26,33H,7-8,13-15H2,1-3H3/b17-10-/t19-,20+,23-,26-/m1/s1
InChIKeyRKYLDEBZEIZSHP-YZHBRZKQSA-N
XLogP4.31
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-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-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
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135555884
(4R,6aR,9aS,9bR)-5-ethyl-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-8-methyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135744877
(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)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135811165
(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
(3R,5aR,8aS,8bR)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135707628
(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
(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5,8-dipropyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-7,9-dione
CID 135569291
(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
6-[(4R,6aR,9aS,9bR)-2-hydroxy-4-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-5-(hydroxymethyl)-7,9-dioxo-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindol-8-yl]hexanoic acid
CID 135598439
(3R,5aR,8aS,8bR)-7-(1-benzylpiperidin-4-yl)-3-[(E)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23776737

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-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-hydroxy-3-iodo-5-methoxyphenyl)-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 135760154) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-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)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-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-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COCC1=C2[C@@H](CC/C(=C/c3cc(I)c(O)c(OC)c3)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-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is RKYLDEBZEIZSHP-YZHBRZKQSA-N. The full InChI is InChI=1S/C29H31IN2O6/c1-32-28(34)19-13-18(14-36-2)25-20(26(19)29(32)35)15-38-23(25)8-7-17(22-6-4-5-9-31-22)10-16-11-21(30)27(33)24(12-16)37-3/h4-6,9-12,19-20,23,26,33H,7-8,13-15H2,1-3H3/b17-10-/t19-,20+,23-,26-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 630.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3-iodo-5-methoxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 135760154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).