(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C32H40N2O6 — CID 23834148

IUPAC(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H40N2O6/c1-2-20-17-25-30(32(39)34(31(25)38)22-8-4-3-5-9-22)26(19-36)29(20)28(37)14-11-21(27-10-6-7-15-33-27)16-23-12-13-24(18-35)40-23/h6-7,10,12-13,15-16,22,25-26,28,30,35-37H,2-5,8-9,11,14,17-19H2,1H3/b21-16-/t25-,26+,28-,30-/m1/s1
InChIKeyLCWCXIGFHGCLGY-XUDHZPARSA-N
MW548.68 g/mol
LogP4.50
Rot. Bonds10

About (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione

(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 23834148) has the molecular formula C32H40N2O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID23834148
Molecular FormulaC32H40N2O6
Molecular Weight548.68 g/mol
Exact Mass548.29
IUPAC Name(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1
InChIInChI=1S/C32H40N2O6/c1-2-20-17-25-30(32(39)34(31(25)38)22-8-4-3-5-9-22)26(19-36)29(20)28(37)14-11-21(27-10-6-7-15-33-27)16-23-12-13-24(18-35)40-23/h6-7,10,12-13,15-16,22,25-26,28,30,35-37H,2-5,8-9,11,14,17-19H2,1H3/b21-16-/t25-,26+,28-,30-/m1/s1
InChIKeyLCWCXIGFHGCLGY-XUDHZPARSA-N
XLogP4.50
TPSA124.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.68
LogP ≤ 54.50
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'}

Analyze (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 23834148) is (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CCC1=C([C@H](O)CC/C(=C/c2ccc(CO)o2)c2ccccn2)[C@H](CO)[C@@H]2C(=O)N(C3CCCCC3)C(=O)[C@@H]2C1.
What is the InChIKey of (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is LCWCXIGFHGCLGY-XUDHZPARSA-N. The full InChI is InChI=1S/C32H40N2O6/c1-2-20-17-25-30(32(39)34(31(25)38)22-8-4-3-5-9-22)26(19-36)29(20)28(37)14-11-21(27-10-6-7-15-33-27)16-23-12-13-24(18-35)40-23/h6-7,10,12-13,15-16,22,25-26,28,30,35-37H,2-5,8-9,11,14,17-19H2,1H3/b21-16-/t25-,26+,28-,30-/m1/s1.
What are the key properties of (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
(3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 548.68 g/mol, XLogP of 4.50, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,7aR)-2-cyclohexyl-6-ethyl-5-[(Z,1R)-1-hydroxy-5-[5-(hydroxymethyl)furan-2-yl]-4-pyridin-2-ylpent-4-enyl]-4-(hydroxymethyl)-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 23834148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).