(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde

C21H25NO4S — CID 139050113

IUPAC(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde
SMILESC=C[C@H]1CC(=O)[C@]23CCCN(S(=O)(=O)c4ccc(C)cc4)[C@H]2CC[C@]13C=O
InChIInChI=1S/C21H25NO4S/c1-3-16-13-19(24)21-10-4-12-22(18(21)9-11-20(16,21)14-23)27(25,26)17-7-5-15(2)6-8-17/h3,5-8,14,16,18H,1,4,9-13H2,2H3/t16-,18-,20-,21-/m0/s1
InChIKeyRCLMAIONKRJKRC-GIUOSPMZSA-N
MW387.50 g/mol
LogP2.89
Rot. Bonds4

About (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde

(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde (PubChem CID 139050113) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde.

Molecular Properties

Compound Name(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde
PubChem CID139050113
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde
SMILESC=C[C@H]1CC(=O)[C@]23CCCN(S(=O)(=O)c4ccc(C)cc4)[C@H]2CC[C@]13C=O
InChIInChI=1S/C21H25NO4S/c1-3-16-13-19(24)21-10-4-12-22(18(21)9-11-20(16,21)14-23)27(25,26)17-7-5-15(2)6-8-17/h3,5-8,14,16,18H,1,4,9-13H2,2H3/t16-,18-,20-,21-/m0/s1
InChIKeyRCLMAIONKRJKRC-GIUOSPMZSA-N
XLogP2.89
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde?
The IUPAC name of (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde (CID 139050113) is (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde.
What is the SMILES notation for (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde?
The canonical SMILES for (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde is C=C[C@H]1CC(=O)[C@]23CCCN(S(=O)(=O)c4ccc(C)cc4)[C@H]2CC[C@]13C=O.
What is the InChIKey of (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde?
The InChIKey is RCLMAIONKRJKRC-GIUOSPMZSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-3-16-13-19(24)21-10-4-12-22(18(21)9-11-20(16,21)14-23)27(25,26)17-7-5-15(2)6-8-17/h3,5-8,14,16,18H,1,4,9-13H2,2H3/t16-,18-,20-,21-/m0/s1.
What are the key properties of (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde?
(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde has a molecular weight of 387.50 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde is sourced from PubChem (CID 139050113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).