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

C35H43NO7 — CID 23974297

IUPAC6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCC(C)C1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C35H43NO7/c1-22(2)26-20-27-33(35(43)36(34(27)42)18-10-4-7-15-31(40)41)28(21-37)32(26)30(39)17-16-24(23-11-5-3-6-12-23)19-25-13-8-9-14-29(25)38/h3,5-6,8-9,11-14,19,22,27-28,30,33,37-39H,4,7,10,15-18,20-21H2,1-2H3,(H,40,41)/b24-19-/t27-,28+,30-,33-/m1/s1
InChIKeyMUAWIQBUBFEQFI-FNIWEPPNSA-N
MW589.73 g/mol
LogP5.28
Rot. Bonds14

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

6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23974297) has the molecular formula C35H43NO7 and a molecular weight of 589.73 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
PubChem CID23974297
Molecular FormulaC35H43NO7
Molecular Weight589.73 g/mol
Exact Mass589.30
IUPAC Name6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCC(C)C1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C35H43NO7/c1-22(2)26-20-27-33(35(43)36(34(27)42)18-10-4-7-15-31(40)41)28(21-37)32(26)30(39)17-16-24(23-11-5-3-6-12-23)19-25-13-8-9-14-29(25)38/h3,5-6,8-9,11-14,19,22,27-28,30,33,37-39H,4,7,10,15-18,20-21H2,1-2H3,(H,40,41)/b24-19-/t27-,28+,30-,33-/m1/s1
InChIKeyMUAWIQBUBFEQFI-FNIWEPPNSA-N
XLogP5.28
TPSA135.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.73
LogP ≤ 55.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'stilbene', '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-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23974297) is 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-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-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is CC(C)C1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccc2)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1.
What is the InChIKey of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The InChIKey is MUAWIQBUBFEQFI-FNIWEPPNSA-N. The full InChI is InChI=1S/C35H43NO7/c1-22(2)26-20-27-33(35(43)36(34(27)42)18-10-4-7-15-31(40)41)28(21-37)32(26)30(39)17-16-24(23-11-5-3-6-12-23)19-25-13-8-9-14-29(25)38/h3,5-6,8-9,11-14,19,22,27-28,30,33,37-39H,4,7,10,15-18,20-21H2,1-2H3,(H,40,41)/b24-19-/t27-,28+,30-,33-/m1/s1.
What are the key properties of 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 589.73 g/mol, XLogP of 5.28, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-phenylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23974297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).