6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

C33H41NO8 — CID 23805546

IUPAC6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCOCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c3ccccc23)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C33H41NO8/c1-20(16-21-12-14-27(36)24-9-6-5-8-23(21)24)11-13-28(37)30-22(19-42-2)17-25-31(26(30)18-35)33(41)34(32(25)40)15-7-3-4-10-29(38)39/h5-6,8-9,12,14,16,25-26,28,31,35-37H,3-4,7,10-11,13,15,17-19H2,1-2H3,(H,38,39)/b20-16+/t25-,26+,28-,31-/m1/s1
InChIKeyROXGOCAXXMKZEC-FDEVEKQUSA-N
MW579.69 g/mol
LogP4.29
Rot. Bonds14

About 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid

6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (PubChem CID 23805546) has the molecular formula C33H41NO8 and a molecular weight of 579.69 g/mol. Its IUPAC name is 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
PubChem CID23805546
Molecular FormulaC33H41NO8
Molecular Weight579.69 g/mol
Exact Mass579.28
IUPAC Name6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
SMILESCOCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c3ccccc23)[C@H](CO)[C@@H]2C(=O)N(CCCCCC(=O)O)C(=O)[C@@H]2C1
InChIInChI=1S/C33H41NO8/c1-20(16-21-12-14-27(36)24-9-6-5-8-23(21)24)11-13-28(37)30-22(19-42-2)17-25-31(26(30)18-35)33(41)34(32(25)40)15-7-3-4-10-29(38)39/h5-6,8-9,12,14,16,25-26,28,31,35-37H,3-4,7,10-11,13,15,17-19H2,1-2H3,(H,38,39)/b20-16+/t25-,26+,28-,31-/m1/s1
InChIKeyROXGOCAXXMKZEC-FDEVEKQUSA-N
XLogP4.29
TPSA144.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.69
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The IUPAC name of 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid (CID 23805546) is 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is COCC1=C([C@H](O)CC/C(C)=C/c2ccc(O)c3ccccc23)[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-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
The InChIKey is ROXGOCAXXMKZEC-FDEVEKQUSA-N. The full InChI is InChI=1S/C33H41NO8/c1-20(16-21-12-14-27(36)24-9-6-5-8-23(21)24)11-13-28(37)30-22(19-42-2)17-25-31(26(30)18-35)33(41)34(32(25)40)15-7-3-4-10-29(38)39/h5-6,8-9,12,14,16,25-26,28,31,35-37H,3-4,7,10-11,13,15,17-19H2,1-2H3,(H,38,39)/b20-16+/t25-,26+,28-,31-/m1/s1.
What are the key properties of 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid?
6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid has a molecular weight of 579.69 g/mol, XLogP of 4.29, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aS,4R,7aR)-5-[(E,1R)-1-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid is sourced from PubChem (CID 23805546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).