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

C42H44N2O8 — CID 135598497

IUPAC6-[(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
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C42H44N2O8/c45-25-34-39(37(47)20-18-28(35-15-8-9-21-43-35)23-27-17-19-36(46)32-14-7-6-13-31(27)32)29(26-52-30-11-3-1-4-12-30)24-33-40(34)42(51)44(41(33)50)22-10-2-5-16-38(48)49/h1,3-4,6-9,11-15,17,19,21,23,33-34,37,40,45-47H,2,5,10,16,18,20,22,24-26H2,(H,48,49)/b28-23-/t33-,34+,37-,40-/m1/s1
InChIKeyCMQRSUGHWHZQPJ-MAUGRZCSSA-N
MW704.82 g/mol
LogP6.26
Rot. Bonds16

About 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

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 (PubChem CID 135598497) has the molecular formula C42H44N2O8 and a molecular weight of 704.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[(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
PubChem CID135598497
Molecular FormulaC42H44N2O8
Molecular Weight704.82 g/mol
Exact Mass704.31
IUPAC Name6-[(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
SMILESO=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C42H44N2O8/c45-25-34-39(37(47)20-18-28(35-15-8-9-21-43-35)23-27-17-19-36(46)32-14-7-6-13-31(27)32)29(26-52-30-11-3-1-4-12-30)24-33-40(34)42(51)44(41(33)50)22-10-2-5-16-38(48)49/h1,3-4,6-9,11-15,17,19,21,23,33-34,37,40,45-47H,2,5,10,16,18,20,22,24-26H2,(H,48,49)/b28-23-/t33-,34+,37-,40-/m1/s1
InChIKeyCMQRSUGHWHZQPJ-MAUGRZCSSA-N
XLogP6.26
TPSA157.49 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.82
LogP ≤ 56.26
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)CCCCCN1C(=O)[C@@H]2[C@@H](CC(COc3ccccc3)=C([C@H](O)CC/C(=C/c3ccc(O)c4ccccc34)c3ccccn3)[C@@H]2CO)C1=O.
What is the InChIKey of 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?
The InChIKey is CMQRSUGHWHZQPJ-MAUGRZCSSA-N. The full InChI is InChI=1S/C42H44N2O8/c45-25-34-39(37(47)20-18-28(35-15-8-9-21-43-35)23-27-17-19-36(46)32-14-7-6-13-31(27)32)29(26-52-30-11-3-1-4-12-30)24-33-40(34)42(51)44(41(33)50)22-10-2-5-16-38(48)49/h1,3-4,6-9,11-15,17,19,21,23,33-34,37,40,45-47H,2,5,10,16,18,20,22,24-26H2,(H,48,49)/b28-23-/t33-,34+,37-,40-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 704.82 g/mol, XLogP of 6.26, 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-(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 is sourced from PubChem (CID 135598497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).