(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C35H31F6NO4 — CID 23805847

IUPAC(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H31F6NO4/c1-3-19-13-26-31(33(45)42(32(26)44)23-15-21(34(36,37)38)14-22(16-23)35(39,40)41)27-17-46-29(30(19)27)11-8-18(2)12-20-9-10-28(43)25-7-5-4-6-24(20)25/h4-7,9-10,12,14-16,26-27,29,31,43H,3,8,11,13,17H2,1-2H3/b18-12+/t26-,27+,29-,31-/m1/s1
InChIKeyAGEXWCCPDZZVHG-NYDAOCDJSA-N
MW643.62 g/mol
LogP8.70
Rot. Bonds6

About (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23805847) has the molecular formula C35H31F6NO4 and a molecular weight of 643.62 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23805847
Molecular FormulaC35H31F6NO4
Molecular Weight643.62 g/mol
Exact Mass643.22
IUPAC Name(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H31F6NO4/c1-3-19-13-26-31(33(45)42(32(26)44)23-15-21(34(36,37)38)14-22(16-23)35(39,40)41)27-17-46-29(30(19)27)11-8-18(2)12-20-9-10-28(43)25-7-5-4-6-24(20)25/h4-7,9-10,12,14-16,26-27,29,31,43H,3,8,11,13,17H2,1-2H3/b18-12+/t26-,27+,29-,31-/m1/s1
InChIKeyAGEXWCCPDZZVHG-NYDAOCDJSA-N
XLogP8.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.62
LogP ≤ 58.70
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'}

Analyze (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23805847) is (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-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-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)c4ccccc34)OC[C@@H]2[C@@H]2C(=O)N(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is AGEXWCCPDZZVHG-NYDAOCDJSA-N. The full InChI is InChI=1S/C35H31F6NO4/c1-3-19-13-26-31(33(45)42(32(26)44)23-15-21(34(36,37)38)14-22(16-23)35(39,40)41)27-17-46-29(30(19)27)11-8-18(2)12-20-9-10-28(43)25-7-5-4-6-24(20)25/h4-7,9-10,12,14-16,26-27,29,31,43H,3,8,11,13,17H2,1-2H3/b18-12+/t26-,27+,29-,31-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 643.62 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[(E)-4-(4-hydroxynaphthalen-1-yl)-3-methylbut-3-enyl]-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23805847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).