6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C38H42N2O8 — CID 23974245

IUPAC6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3cccc(O)c3)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C38H42N2O8/c41-23-31-35(33(43)17-16-26(32-14-6-7-18-39-32)20-25-10-9-11-28(42)21-25)27(24-48-29-12-3-1-4-13-29)22-30-36(31)38(47)40(37(30)46)19-8-2-5-15-34(44)45/h1,3-4,6-7,9-14,18,20-21,30-31,33,36,41-43H,2,5,8,15-17,19,22-24H2,(H,44,45)/b26-20-/t30-,31+,33-,36-/m1/s1
InChIKeyUONNKDKTIAUESL-LOXNCERQSA-N
MW654.76 g/mol
LogP5.10
Rot. Bonds16

About 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23974245) has the molecular formula C38H42N2O8 and a molecular weight of 654.76 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
PubChem CID23974245
Molecular FormulaC38H42N2O8
Molecular Weight654.76 g/mol
Exact Mass654.29
IUPAC Name6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3cccc(O)c3)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C38H42N2O8/c41-23-31-35(33(43)17-16-26(32-14-6-7-18-39-32)20-25-10-9-11-28(42)21-25)27(24-48-29-12-3-1-4-13-29)22-30-36(31)38(47)40(37(30)46)19-8-2-5-15-34(44)45/h1,3-4,6-7,9-14,18,20-21,30-31,33,36,41-43H,2,5,8,15-17,19,22-24H2,(H,44,45)/b26-20-/t30-,31+,33-,36-/m1/s1
InChIKeyUONNKDKTIAUESL-LOXNCERQSA-N
XLogP5.10
TPSA157.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 135598497
6-[(3aS,4R,7aR)-5-[(Z,1R)-5-(2-chloro-4-hydroxyphenyl)-1-hydroxy-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23747168
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23805304
6-[(3aS,4R,7aR)-5-[(1R,4E)-4-[(3-fluoro-4-hydroxyphenyl)methylidene]-1-hydroxyheptyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23834256
6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 23890293
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(3-nitrophenyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135754811
(3aS,4R,7aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 23862461
(3aS,4R,7aR)-2-(4-anilinophenyl)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135799117
6-[(3R,5aR,8aS,8bR)-3-[(Z)-4-(3-hydroxyphenyl)-3-pyridin-2-ylbut-3-enyl]-6,8-dioxo-4-propyl-1,3,5,5a,8a,8b-hexahydrofuro[3,4-e]isoindol-7-yl]hexanoic acid
CID 23834373
[3-[(3aS,4R,7aR)-6-ethyl-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]boronic acid
CID 23776209
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-methyl-2-propyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135779567
(3aS,4R,7aR)-5-[(Z,1R)-5-(3-fluoro-4-hydroxyphenyl)-1-hydroxy-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-phenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 135757640

Frequently Asked Questions

What is the IUPAC name of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23974245) is 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3cccc(O)c3)c3ccccn3)[C@@H]2CO)C1=O.
What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The InChIKey is UONNKDKTIAUESL-LOXNCERQSA-N. The full InChI is InChI=1S/C38H42N2O8/c41-23-31-35(33(43)17-16-26(32-14-6-7-18-39-32)20-25-10-9-11-28(42)21-25)27(24-48-29-12-3-1-4-13-29)22-30-36(31)38(47)40(37(30)46)19-8-2-5-15-34(44)45/h1,3-4,6-7,9-14,18,20-21,30-31,33,36,41-43H,2,5,8,15-17,19,22-24H2,(H,44,45)/b26-20-/t30-,31+,33-,36-/m1/s1.
What are the key properties of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 654.76 g/mol, XLogP of 5.10, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(3-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-(phenoxymethyl)-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23974245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).