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

C29H33NO5S — CID 23747345

IUPAC(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C29H33NO5S/c1-3-18(12-19-6-4-7-21(31)13-19)9-10-25-26-20(16-34-2)14-23-27(24(26)17-35-25)29(33)30(28(23)32)15-22-8-5-11-36-22/h4-8,11-13,23-25,27,31H,3,9-10,14-17H2,1-2H3/b18-12+/t23-,24+,25-,27-/m1/s1
InChIKeyIJKKIYRIOLILSW-FUGJAKJZSA-N
MW507.65 g/mol
LogP5.19
Rot. Bonds9

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

(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23747345) has the molecular formula C29H33NO5S and a molecular weight of 507.65 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23747345
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C29H33NO5S/c1-3-18(12-19-6-4-7-21(31)13-19)9-10-25-26-20(16-34-2)14-23-27(24(26)17-35-25)29(33)30(28(23)32)15-22-8-5-11-36-22/h4-8,11-13,23-25,27,31H,3,9-10,14-17H2,1-2H3/b18-12+/t23-,24+,25-,27-/m1/s1
InChIKeyIJKKIYRIOLILSW-FUGJAKJZSA-N
XLogP5.19
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23747345) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-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-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CC/C(=C\c1cccc(O)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12.
What is the InChIKey of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is IJKKIYRIOLILSW-FUGJAKJZSA-N. The full InChI is InChI=1S/C29H33NO5S/c1-3-18(12-19-6-4-7-21(31)13-19)9-10-25-26-20(16-34-2)14-23-27(24(26)17-35-25)29(33)30(28(23)32)15-22-8-5-11-36-22/h4-8,11-13,23-25,27,31H,3,9-10,14-17H2,1-2H3/b18-12+/t23-,24+,25-,27-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
(3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione has a molecular weight of 507.65 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(3-hydroxyphenyl)methylidene]pentyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is sourced from PubChem (CID 23747345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).