(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C34H32BrNO4 — CID 23834591

IUPAC(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C34H32BrNO4/c1-2-21-19-27-32(34(39)36(33(27)38)26-11-7-4-8-12-26)28-20-40-30(31(21)28)16-13-23(22-9-5-3-6-10-22)17-24-18-25(35)14-15-29(24)37/h3-12,14-15,17-18,27-28,30,32,37H,2,13,16,19-20H2,1H3/b23-17-/t27-,28+,30-,32-/m1/s1
InChIKeyCYONDBDFIJEWGV-OXGIOVTCSA-N
MW598.54 g/mol
LogP7.41
Rot. Bonds7

About (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834591) has the molecular formula C34H32BrNO4 and a molecular weight of 598.54 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23834591
Molecular FormulaC34H32BrNO4
Molecular Weight598.54 g/mol
Exact Mass597.15
IUPAC Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C34H32BrNO4/c1-2-21-19-27-32(34(39)36(33(27)38)26-11-7-4-8-12-26)28-20-40-30(31(21)28)16-13-23(22-9-5-3-6-10-22)17-24-18-25(35)14-15-29(24)37/h3-12,14-15,17-18,27-28,30,32,37H,2,13,16,19-20H2,1H3/b23-17-/t27-,28+,30-,32-/m1/s1
InChIKeyCYONDBDFIJEWGV-OXGIOVTCSA-N
XLogP7.41
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.54
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805803
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974757
(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-(methoxymethyl)-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23974756
(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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862914
(3R,5aR,8aS,8bR)-4-ethyl-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 23805652
(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-(4-anilinophenyl)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 135775634
[3-[(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(3-hydroxyphenyl)-3-phenylbut-3-enyl]-6,8-dioxo-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]phenyl]boronic acid
CID 23918582
(3R,5aR,8aS,8bR)-3-[(E)-4-(5-bromo-2-hydroxyphenyl)-3-methylbut-3-enyl]-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23747538
(3R,5aR,8aS,8bR)-4-ethyl-3-[(Z)-4-(4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-methyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23862723
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-3-[(3E)-3-[(5-bromo-2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
CID 23805795

Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834591) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-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-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC1=C2[C@@H](CC/C(=C/c3cc(Br)ccc3O)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is CYONDBDFIJEWGV-OXGIOVTCSA-N. The full InChI is InChI=1S/C34H32BrNO4/c1-2-21-19-27-32(34(39)36(33(27)38)26-11-7-4-8-12-26)28-20-40-30(31(21)28)16-13-23(22-9-5-3-6-10-22)17-24-18-25(35)14-15-29(24)37/h3-12,14-15,17-18,27-28,30,32,37H,2,13,16,19-20H2,1H3/b23-17-/t27-,28+,30-,32-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 598.54 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(Z)-4-(5-bromo-2-hydroxyphenyl)-3-phenylbut-3-enyl]-4-ethyl-7-phenyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).