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

C31H36INO6S — CID 23946739

IUPAC(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C31H36INO6S/c1-4-6-18(11-19-12-24(32)29(34)26(13-19)38-3)8-9-25-27-20(16-37-2)14-22-28(23(27)17-39-25)31(36)33(30(22)35)15-21-7-5-10-40-21/h5,7,10-13,22-23,25,28,34H,4,6,8-9,14-17H2,1-3H3/b18-11+/t22-,23+,25-,28-/m1/s1
InChIKeyXIDWHFOXSXHKKL-YYUSKLPRSA-N
MW677.60 g/mol
LogP6.19
Rot. Bonds11

About (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (PubChem CID 23946739) has the molecular formula C31H36INO6S and a molecular weight of 677.60 g/mol. Its IUPAC name is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
PubChem CID23946739
Molecular FormulaC31H36INO6S
Molecular Weight677.60 g/mol
Exact Mass677.13
IUPAC Name(3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione
SMILESCCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@H]1OC[C@H]2C1=C(COC)C[C@H]1C(=O)N(Cc3cccs3)C(=O)[C@H]12
InChIInChI=1S/C31H36INO6S/c1-4-6-18(11-19-12-24(32)29(34)26(13-19)38-3)8-9-25-27-20(16-37-2)14-22-28(23(27)17-39-25)31(36)33(30(22)35)15-21-7-5-10-40-21/h5,7,10-13,22-23,25,28,34H,4,6,8-9,14-17H2,1-3H3/b18-11+/t22-,23+,25-,28-/m1/s1
InChIKeyXIDWHFOXSXHKKL-YYUSKLPRSA-N
XLogP6.19
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.60
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione (CID 23946739) is (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione is CCC/C(=C\c1cc(I)c(O)c(OC)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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-4-(methoxymethyl)-7-(thiophen-2-ylmethyl)-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindole-6,8-dione?
The InChIKey is XIDWHFOXSXHKKL-YYUSKLPRSA-N. The full InChI is InChI=1S/C31H36INO6S/c1-4-6-18(11-19-12-24(32)29(34)26(13-19)38-3)8-9-25-27-20(16-37-2)14-22-28(23(27)17-39-25)31(36)33(30(22)35)15-21-7-5-10-40-21/h5,7,10-13,22-23,25,28,34H,4,6,8-9,14-17H2,1-3H3/b18-11+/t22-,23+,25-,28-/m1/s1.
What are the key properties of (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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 677.60 g/mol, XLogP of 6.19, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,8aS,8bR)-3-[(3E)-3-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]hexyl]-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 23946739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).