(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C47H44N2O5 — CID 23946609

IUPAC(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(COc2ccccc2)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)c2ccccc2)cc(C)c1O
InChIInChI=1S/C47H44N2O5/c1-30-24-32(25-31(2)45(30)50)26-34(33-12-6-3-7-13-33)18-23-42-43-35(28-53-39-16-10-5-11-17-39)27-40-44(41(43)29-54-42)47(52)49(46(40)51)38-21-19-37(20-22-38)48-36-14-8-4-9-15-36/h3-17,19-22,24-26,40-42,44,48,50H,18,23,27-29H2,1-2H3/b34-26-/t40-,41+,42-,44-/m1/s1
InChIKeyBMVLWVIHXGITRN-IERYWJEMSA-N
MW716.88 g/mol
LogP9.67
Rot. Bonds11

About (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946609) has the molecular formula C47H44N2O5 and a molecular weight of 716.88 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23946609
Molecular FormulaC47H44N2O5
Molecular Weight716.88 g/mol
Exact Mass716.33
IUPAC Name(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(COc2ccccc2)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)c2ccccc2)cc(C)c1O
InChIInChI=1S/C47H44N2O5/c1-30-24-32(25-31(2)45(30)50)26-34(33-12-6-3-7-13-33)18-23-42-43-35(28-53-39-16-10-5-11-17-39)27-40-44(41(43)29-54-42)47(52)49(46(40)51)38-21-19-37(20-22-38)48-36-14-8-4-9-15-36/h3-17,19-22,24-26,40-42,44,48,50H,18,23,27-29H2,1-2H3/b34-26-/t40-,41+,42-,44-/m1/s1
InChIKeyBMVLWVIHXGITRN-IERYWJEMSA-N
XLogP9.67
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 59.67
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]hexyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23918576
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23890789
(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-(4-anilinophenyl)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805594
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135754878
(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
(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
[3-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23834411
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-(phenoxymethyl)-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135707611
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3,5-dimethylphenyl)methylidene]pentyl]-7-(3-nitrophenyl)-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862814
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135799117
(3R,5aR,8aS,8bR)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-pyridin-2-ylbut-3-enyl]-7-phenyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135760130

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946609) is (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-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)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is Cc1cc(/C=C(/CC[C@H]2OC[C@H]3C2=C(COc2ccccc2)C[C@H]2C(=O)N(c4ccc(Nc5ccccc5)cc4)C(=O)[C@H]23)c2ccccc2)cc(C)c1O.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is BMVLWVIHXGITRN-IERYWJEMSA-N. The full InChI is InChI=1S/C47H44N2O5/c1-30-24-32(25-31(2)45(30)50)26-34(33-12-6-3-7-13-33)18-23-42-43-35(28-53-39-16-10-5-11-17-39)27-40-44(41(43)29-54-42)47(52)49(46(40)51)38-21-19-37(20-22-38)48-36-14-8-4-9-15-36/h3-17,19-22,24-26,40-42,44,48,50H,18,23,27-29H2,1-2H3/b34-26-/t40-,41+,42-,44-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 716.88 g/mol, XLogP of 9.67, 11 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-(4-anilinophenyl)-3-[(Z)-4-(4-hydroxy-3,5-dimethylphenyl)-3-phenylbut-3-enyl]-4-(phenoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23946609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).