(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione

C29H37NO5 — CID 23834345

IUPAC(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C29H37NO5/c1-18(14-19-9-11-22(31)12-10-19)8-13-25-26-20(16-34-2)15-23-27(24(26)17-35-25)29(33)30(28(23)32)21-6-4-3-5-7-21/h9-12,14,21,23-25,27,31H,3-8,13,15-17H2,1-2H3/b18-14+/t23-,24+,25-,27-/m1/s1
InChIKeyIIVRBGUXEVOXSJ-SHXRMJAWSA-N
MW479.62 g/mol
LogP4.87
Rot. Bonds7

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

(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23834345) has the molecular formula C29H37NO5 and a molecular weight of 479.62 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione.

Molecular Properties

Compound Name(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23834345
Molecular FormulaC29H37NO5
Molecular Weight479.62 g/mol
Exact Mass479.27
IUPAC Name(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCOCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C29H37NO5/c1-18(14-19-9-11-22(31)12-10-19)8-13-25-26-20(16-34-2)15-23-27(24(26)17-35-25)29(33)30(28(23)32)21-6-4-3-5-7-21/h9-12,14,21,23-25,27,31H,3-8,13,15-17H2,1-2H3/b18-14+/t23-,24+,25-,27-/m1/s1
InChIKeyIIVRBGUXEVOXSJ-SHXRMJAWSA-N
XLogP4.87
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 54.87
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)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-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-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The IUPAC name of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23834345) is (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-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-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The canonical SMILES for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is COCC1=C2[C@@H](CC/C(C)=C/c3ccc(O)cc3)OC[C@@H]2[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is IIVRBGUXEVOXSJ-SHXRMJAWSA-N. The full InChI is InChI=1S/C29H37NO5/c1-18(14-19-9-11-22(31)12-10-19)8-13-25-26-20(16-34-2)15-23-27(24(26)17-35-25)29(33)30(28(23)32)21-6-4-3-5-7-21/h9-12,14,21,23-25,27,31H,3-8,13,15-17H2,1-2H3/b18-14+/t23-,24+,25-,27-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 479.62 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-7-cyclohexyl-3-[(E)-4-(4-hydroxyphenyl)-3-methylbut-3-enyl]-4-(methoxymethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23834345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).