(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C34H37NO6S — CID 23776250

IUPAC(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C34H37NO6S/c1-2-22(17-23-9-6-7-13-29(23)37)14-15-30(38)31-24(21-41-25-10-4-3-5-11-25)18-27-32(28(31)20-36)34(40)35(33(27)39)19-26-12-8-16-42-26/h3-13,16-17,27-28,30,32,36-38H,2,14-15,18-21H2,1H3/b22-17+/t27-,28+,30-,32-/m1/s1
InChIKeyFNWOTQRRGFTYPU-WAFLSXKTSA-N
MW587.74 g/mol
LogP5.58
Rot. Bonds12

About (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23776250) has the molecular formula C34H37NO6S and a molecular weight of 587.74 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23776250
Molecular FormulaC34H37NO6S
Molecular Weight587.74 g/mol
Exact Mass587.23
IUPAC Name(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO
InChIInChI=1S/C34H37NO6S/c1-2-22(17-23-9-6-7-13-29(23)37)14-15-30(38)31-24(21-41-25-10-4-3-5-11-25)18-27-32(28(31)20-36)34(40)35(33(27)39)19-26-12-8-16-42-26/h3-13,16-17,27-28,30,32,36-38H,2,14-15,18-21H2,1H3/b22-17+/t27-,28+,30-,32-/m1/s1
InChIKeyFNWOTQRRGFTYPU-WAFLSXKTSA-N
XLogP5.58
TPSA107.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.74
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23776250) is (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC/C(=C\c1ccccc1O)CC[C@@H](O)C1=C(COc2ccccc2)C[C@H]2C(=O)N(Cc3cccs3)C(=O)[C@H]2[C@H]1CO.
What is the InChIKey of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FNWOTQRRGFTYPU-WAFLSXKTSA-N. The full InChI is InChI=1S/C34H37NO6S/c1-2-22(17-23-9-6-7-13-29(23)37)14-15-30(38)31-24(21-41-25-10-4-3-5-11-25)18-27-32(28(31)20-36)34(40)35(33(27)39)19-26-12-8-16-42-26/h3-13,16-17,27-28,30,32,36-38H,2,14-15,18-21H2,1H3/b22-17+/t27-,28+,30-,32-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 587.74 g/mol, XLogP of 5.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(1R,4E)-1-hydroxy-4-[(2-hydroxyphenyl)methylidene]hexyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23776250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).