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

C29H29FN2O6 — CID 135598526

IUPACmethyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C29H29FN2O6/c1-3-17-14-19-26(28(35)32(27(19)34)29(36)37-2)20-15-38-24(25(17)20)10-8-18(22-6-4-5-11-31-22)12-16-7-9-23(33)21(30)13-16/h4-7,9,11-13,19-20,24,26,33H,3,8,10,14-15H2,1-2H3/b18-12-/t19-,20+,24-,26-/m1/s1
InChIKeyWOMQIIFOHIODCM-VVKCNDHZSA-N
MW520.56 g/mol
LogP4.74
Rot. Bonds6

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

methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (PubChem CID 135598526) has the molecular formula C29H29FN2O6 and a molecular weight of 520.56 g/mol. Its IUPAC name is methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
PubChem CID135598526
Molecular FormulaC29H29FN2O6
Molecular Weight520.56 g/mol
Exact Mass520.20
IUPAC Namemethyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
SMILESCCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C29H29FN2O6/c1-3-17-14-19-26(28(35)32(27(19)34)29(36)37-2)20-15-38-24(25(17)20)10-8-18(22-6-4-5-11-31-22)12-16-7-9-23(33)21(30)13-16/h4-7,9,11-13,19-20,24,26,33H,3,8,10,14-15H2,1-2H3/b18-12-/t19-,20+,24-,26-/m1/s1
InChIKeyWOMQIIFOHIODCM-VVKCNDHZSA-N
XLogP4.74
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate with MolForge

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Related Compounds

methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(3-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 23946501
methyl (4R,6aR,9aS,9bR)-4-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-2-hydroxy-7,9-dioxo-5-propyl-1,4,6,6a,9a,9b-hexahydrooxaborinino[4,5-e]isoindole-8-carboxylate
CID 135846796
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 135811161
methyl (3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-4-methyl-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate
CID 135779624
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
(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135707638
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135811148
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135832256
(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
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805768
(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23776701
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918552

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The IUPAC name of methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate (CID 135598526) is methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate.
What is the SMILES notation for methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The canonical SMILES for methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is CCC1=C2[C@@H](CC/C(=C/c3ccc(O)c(F)c3)c3ccccn3)OC[C@@H]2[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
The InChIKey is WOMQIIFOHIODCM-VVKCNDHZSA-N. The full InChI is InChI=1S/C29H29FN2O6/c1-3-17-14-19-26(28(35)32(27(19)34)29(36)37-2)20-15-38-24(25(17)20)10-8-18(22-6-4-5-11-31-22)12-16-7-9-23(33)21(30)13-16/h4-7,9,11-13,19-20,24,26,33H,3,8,10,14-15H2,1-2H3/b18-12-/t19-,20+,24-,26-/m1/s1.
What are the key properties of methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate?
methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-fluoro-4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-7-carboxylate is sourced from PubChem (CID 135598526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).