(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C29H32ClNO4S — CID 23946623

IUPAC(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3Cl)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C29H32ClNO4S/c1-3-5-19-13-22-27(29(34)31(28(22)33)15-21-6-4-11-36-21)23-16-35-25(26(19)23)10-7-17(2)12-18-8-9-20(32)14-24(18)30/h4,6,8-9,11-12,14,22-23,25,27,32H,3,5,7,10,13,15-16H2,1-2H3/b17-12+/t22-,23+,25-,27-/m1/s1
InChIKeyPZXFYGJOJSNRFE-LMBJKGTDSA-N
MW526.10 g/mol
LogP6.61
Rot. Bonds8

About (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946623) has the molecular formula C29H32ClNO4S and a molecular weight of 526.10 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23946623
Molecular FormulaC29H32ClNO4S
Molecular Weight526.10 g/mol
Exact Mass525.17
IUPAC Name(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3Cl)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C29H32ClNO4S/c1-3-5-19-13-22-27(29(34)31(28(22)33)15-21-6-4-11-36-21)23-16-35-25(26(19)23)10-7-17(2)12-18-8-9-20(32)14-24(18)30/h4,6,8-9,11-12,14,22-23,25,27,32H,3,5,7,10,13,15-16H2,1-2H3/b17-12+/t22-,23+,25-,27-/m1/s1
InChIKeyPZXFYGJOJSNRFE-LMBJKGTDSA-N
XLogP6.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.10
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-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)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946623) is (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-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-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3Cl)OC[C@@H]2[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is PZXFYGJOJSNRFE-LMBJKGTDSA-N. The full InChI is InChI=1S/C29H32ClNO4S/c1-3-5-19-13-22-27(29(34)31(28(22)33)15-21-6-4-11-36-21)23-16-35-25(26(19)23)10-7-17(2)12-18-8-9-20(32)14-24(18)30/h4,6,8-9,11-12,14,22-23,25,27,32H,3,5,7,10,13,15-16H2,1-2H3/b17-12+/t22-,23+,25-,27-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 526.10 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(E)-4-(2-chloro-4-hydroxyphenyl)-3-methylbut-3-enyl]-4-propyl-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23946623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).