methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

C32H38N2O7 — CID 135832193

IUPACmethyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C32H38N2O7/c1-5-8-22-16-23-28(31(39)34(30(23)38)32(40)41-4)24(17-35)27(22)26(36)11-10-21(25-9-6-7-12-33-25)15-20-13-18(2)29(37)19(3)14-20/h6-7,9,12-15,23-24,26,28,35-37H,5,8,10-11,16-17H2,1-4H3/b21-15-/t23-,24+,26-,28-/m1/s1
InChIKeyQLJUKAXCOYLQFC-FGGCQQKOSA-N
MW562.66 g/mol
LogP4.56
Rot. Bonds9

About methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate

methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 135832193) has the molecular formula C32H38N2O7 and a molecular weight of 562.66 g/mol. Its IUPAC name is methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID135832193
Molecular FormulaC32H38N2O7
Molecular Weight562.66 g/mol
Exact Mass562.27
IUPAC Namemethyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1
InChIInChI=1S/C32H38N2O7/c1-5-8-22-16-23-28(31(39)34(30(23)38)32(40)41-4)24(17-35)27(22)26(36)11-10-21(25-9-6-7-12-33-25)15-20-13-18(2)29(37)19(3)14-20/h6-7,9,12-15,23-24,26,28,35-37H,5,8,10-11,16-17H2,1-4H3/b21-15-/t23-,24+,26-,28-/m1/s1
InChIKeyQLJUKAXCOYLQFC-FGGCQQKOSA-N
XLogP4.56
TPSA137.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.66
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (CID 135832193) is methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is CCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C(=O)OC)C(=O)[C@@H]2C1.
What is the InChIKey of methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is QLJUKAXCOYLQFC-FGGCQQKOSA-N. The full InChI is InChI=1S/C32H38N2O7/c1-5-8-22-16-23-28(31(39)34(30(23)38)32(40)41-4)24(17-35)27(22)26(36)11-10-21(25-9-6-7-12-33-25)15-20-13-18(2)29(37)19(3)14-20/h6-7,9,12-15,23-24,26,28,35-37H,5,8,10-11,16-17H2,1-4H3/b21-15-/t23-,24+,26-,28-/m1/s1.
What are the key properties of methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 562.66 g/mol, XLogP of 4.56, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propyl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 135832193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).