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

C30H34N2O7 — CID 135832187

IUPACmethyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C([C@H](O)CC/C(=C/c3ccc(O)cc3)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C30H34N2O7/c1-17(2)21-15-22-27(29(37)32(28(22)36)30(38)39-3)23(16-33)26(21)25(35)12-9-19(24-6-4-5-13-31-24)14-18-7-10-20(34)11-8-18/h4-8,10-11,13-14,17,22-23,25,27,33-35H,9,12,15-16H2,1-3H3/b19-14-/t22-,23+,25-,27-/m1/s1
InChIKeyKWDPTCIWBUWEQE-PIJISZIXSA-N
MW534.61 g/mol
LogP3.80
Rot. Bonds8

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

methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (PubChem CID 135832187) has the molecular formula C30H34N2O7 and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
PubChem CID135832187
Molecular FormulaC30H34N2O7
Molecular Weight534.61 g/mol
Exact Mass534.24
IUPAC Namemethyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
SMILESCOC(=O)N1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C([C@H](O)CC/C(=C/c3ccc(O)cc3)c3ccccn3)[C@@H]2CO)C1=O
InChIInChI=1S/C30H34N2O7/c1-17(2)21-15-22-27(29(37)32(28(22)36)30(38)39-3)23(16-33)26(21)25(35)12-9-19(24-6-4-5-13-31-24)14-18-7-10-20(34)11-8-18/h4-8,10-11,13-14,17,22-23,25,27,33-35H,9,12,15-16H2,1-3H3/b19-14-/t22-,23+,25-,27-/m1/s1
InChIKeyKWDPTCIWBUWEQE-PIJISZIXSA-N
XLogP3.80
TPSA137.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 53.80
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-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-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-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The IUPAC name of methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate (CID 135832187) is methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate.
What is the SMILES notation for methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The canonical SMILES for methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is COC(=O)N1C(=O)[C@@H]2[C@@H](CC(C(C)C)=C([C@H](O)CC/C(=C/c3ccc(O)cc3)c3ccccn3)[C@@H]2CO)C1=O.
What is the InChIKey of methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
The InChIKey is KWDPTCIWBUWEQE-PIJISZIXSA-N. The full InChI is InChI=1S/C30H34N2O7/c1-17(2)21-15-22-27(29(37)32(28(22)36)30(38)39-3)23(16-33)26(21)25(35)12-9-19(24-6-4-5-13-31-24)14-18-7-10-20(34)11-8-18/h4-8,10-11,13-14,17,22-23,25,27,33-35H,9,12,15-16H2,1-3H3/b19-14-/t22-,23+,25-,27-/m1/s1.
What are the key properties of methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate?
methyl (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 3.80, 8 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-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-1,3-dioxo-6-propan-2-yl-3a,4,7,7a-tetrahydroisoindole-2-carboxylate is sourced from PubChem (CID 135832187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).