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

C28H32N2O6 — CID 135846820

IUPAC(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C28H32N2O6/c1-30-27(34)20-14-19(16-36-2)25(21(15-31)26(20)28(30)35)24(33)11-10-17(22-8-5-6-12-29-22)13-18-7-3-4-9-23(18)32/h3-9,12-13,20-21,24,26,31-33H,10-11,14-16H2,1-2H3/b17-13-/t20-,21+,24-,26-/m1/s1
InChIKeyGIIQSNNMJYCIRQ-LMNAUVIXSA-N
MW492.57 g/mol
LogP2.66
Rot. Bonds9

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

(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 135846820) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID135846820
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCOCC1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1
InChIInChI=1S/C28H32N2O6/c1-30-27(34)20-14-19(16-36-2)25(21(15-31)26(20)28(30)35)24(33)11-10-17(22-8-5-6-12-29-22)13-18-7-3-4-9-23(18)32/h3-9,12-13,20-21,24,26,31-33H,10-11,14-16H2,1-2H3/b17-13-/t20-,21+,24-,26-/m1/s1
InChIKeyGIIQSNNMJYCIRQ-LMNAUVIXSA-N
XLogP2.66
TPSA120.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 52.66
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-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 135846820) is (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is COCC1=C([C@H](O)CC/C(=C/c2ccccc2O)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is GIIQSNNMJYCIRQ-LMNAUVIXSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-30-27(34)20-14-19(16-36-2)25(21(15-31)26(20)28(30)35)24(33)11-10-17(22-8-5-6-12-29-22)13-18-7-3-4-9-23(18)32/h3-9,12-13,20-21,24,26,31-33H,10-11,14-16H2,1-2H3/b17-13-/t20-,21+,24-,26-/m1/s1.
What are the key properties of (3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-5-[(Z,1R)-1-hydroxy-5-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 492.57 g/mol, XLogP of 2.66, 9 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-(2-hydroxyphenyl)-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-6-(methoxymethyl)-2-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 135846820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).