(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C31H38INO6S — CID 23862658

IUPAC(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CC)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C31H38INO6S/c1-4-7-18(12-19-13-24(32)29(36)26(14-19)39-3)9-10-25(35)27-20(5-2)15-22-28(23(27)17-34)31(38)33(30(22)37)16-21-8-6-11-40-21/h6,8,11-14,22-23,25,28,34-36H,4-5,7,9-10,15-17H2,1-3H3/b18-12+/t22-,23+,25-,28-/m1/s1
InChIKeyKKYUXRMIPHZHFF-CANFGCPLSA-N
MW679.62 g/mol
LogP5.91
Rot. Bonds12

About (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23862658) has the molecular formula C31H38INO6S and a molecular weight of 679.62 g/mol. Its IUPAC name is (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23862658
Molecular FormulaC31H38INO6S
Molecular Weight679.62 g/mol
Exact Mass679.15
IUPAC Name(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CC)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C31H38INO6S/c1-4-7-18(12-19-13-24(32)29(36)26(14-19)39-3)9-10-25(35)27-20(5-2)15-22-28(23(27)17-34)31(38)33(30(22)37)16-21-8-6-11-40-21/h6,8,11-14,22-23,25,28,34-36H,4-5,7,9-10,15-17H2,1-3H3/b18-12+/t22-,23+,25-,28-/m1/s1
InChIKeyKKYUXRMIPHZHFF-CANFGCPLSA-N
XLogP5.91
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.62
LogP ≤ 55.91
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23862658) is (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC/C(=C\c1cc(I)c(O)c(OC)c1)CC[C@@H](O)C1=C(CC)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is KKYUXRMIPHZHFF-CANFGCPLSA-N. The full InChI is InChI=1S/C31H38INO6S/c1-4-7-18(12-19-13-24(32)29(36)26(14-19)39-3)9-10-25(35)27-20(5-2)15-22-28(23(27)17-34)31(38)33(30(22)37)16-21-8-6-11-40-21/h6,8,11-14,22-23,25,28,34-36H,4-5,7,9-10,15-17H2,1-3H3/b18-12+/t22-,23+,25-,28-/m1/s1.
What are the key properties of (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 679.62 g/mol, XLogP of 5.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-6-ethyl-5-[(1R,4E)-1-hydroxy-4-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylidene]heptyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23862658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).