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

C35H40ClNO4 — CID 23805740

IUPAC(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H40ClNO4/c1-21(2)27-19-28-33(35(40)37(34(28)39)25-11-7-4-8-12-25)29-20-41-31(32(27)29)16-14-23(22-9-5-3-6-10-22)17-24-13-15-26(38)18-30(24)36/h3,5-6,9-10,13,15,17-18,21,25,28-29,31,33,38H,4,7-8,11-12,14,16,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1
InChIKeyJJGRYFBHMDJSNV-APRBTKNJSA-N
MW574.16 g/mol
LogP7.67
Rot. Bonds7

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

(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805740) has the molecular formula C35H40ClNO4 and a molecular weight of 574.16 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-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-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23805740
Molecular FormulaC35H40ClNO4
Molecular Weight574.16 g/mol
Exact Mass573.26
IUPAC Name(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)c3ccccc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H40ClNO4/c1-21(2)27-19-28-33(35(40)37(34(28)39)25-11-7-4-8-12-25)29-20-41-31(32(27)29)16-14-23(22-9-5-3-6-10-22)17-24-13-15-26(38)18-30(24)36/h3,5-6,9-10,13,15,17-18,21,25,28-29,31,33,38H,4,7-8,11-12,14,16,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1
InChIKeyJJGRYFBHMDJSNV-APRBTKNJSA-N
XLogP7.67
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.16
LogP ≤ 57.67
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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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-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-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805740) is (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-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-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-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-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC(C)C1=C2[C@@H](CC/C(=C/c3ccc(O)cc3Cl)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-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is JJGRYFBHMDJSNV-APRBTKNJSA-N. The full InChI is InChI=1S/C35H40ClNO4/c1-21(2)27-19-28-33(35(40)37(34(28)39)25-11-7-4-8-12-25)29-20-41-31(32(27)29)16-14-23(22-9-5-3-6-10-22)17-24-13-15-26(38)18-30(24)36/h3,5-6,9-10,13,15,17-18,21,25,28-29,31,33,38H,4,7-8,11-12,14,16,19-20H2,1-2H3/b23-17-/t28-,29+,31-,33-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(Z)-4-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 574.16 g/mol, XLogP of 7.67, 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-(2-chloro-4-hydroxyphenyl)-3-phenylbut-3-enyl]-7-cyclohexyl-4-propan-2-yl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).