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

C35H40N2O5S — CID 135846825

IUPAC(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H40N2O5S/c1-4-8-25-18-27-32(35(42)37(34(27)41)19-26-9-7-14-43-26)28(20-38)31(25)30(39)12-11-24(29-10-5-6-13-36-29)17-23-15-21(2)33(40)22(3)16-23/h5-7,9-10,13-17,27-28,30,32,38-40H,4,8,11-12,18-20H2,1-3H3/b24-17-/t27-,28+,30-,32-/m1/s1
InChIKeyQHJUHYLPMRHFFH-FEWLFLJLSA-N
MW600.78 g/mol
LogP6.06
Rot. Bonds11

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

(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135846825) has the molecular formula C35H40N2O5S and a molecular weight of 600.78 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135846825
Molecular FormulaC35H40N2O5S
Molecular Weight600.78 g/mol
Exact Mass600.27
IUPAC Name(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCCC1=C([C@H](O)CC/C(=C/c2cc(C)c(O)c(C)c2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(Cc3cccs3)C(=O)[C@@H]2C1
InChIInChI=1S/C35H40N2O5S/c1-4-8-25-18-27-32(35(42)37(34(27)41)19-26-9-7-14-43-26)28(20-38)31(25)30(39)12-11-24(29-10-5-6-13-36-29)17-23-15-21(2)33(40)22(3)16-23/h5-7,9-10,13-17,27-28,30,32,38-40H,4,8,11-12,18-20H2,1-3H3/b24-17-/t27-,28+,30-,32-/m1/s1
InChIKeyQHJUHYLPMRHFFH-FEWLFLJLSA-N
XLogP6.06
TPSA110.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.78
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135846825) is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione 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(Cc3cccs3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is QHJUHYLPMRHFFH-FEWLFLJLSA-N. The full InChI is InChI=1S/C35H40N2O5S/c1-4-8-25-18-27-32(35(42)37(34(27)41)19-26-9-7-14-43-26)28(20-38)31(25)30(39)12-11-24(29-10-5-6-13-36-29)17-23-15-21(2)33(40)22(3)16-23/h5-7,9-10,13-17,27-28,30,32,38-40H,4,8,11-12,18-20H2,1-3H3/b24-17-/t27-,28+,30-,32-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 600.78 g/mol, XLogP of 6.06, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(4-hydroxy-3,5-dimethylphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-propyl-2-(thiophen-2-ylmethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135846825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).