(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

C19H24F6N2O6S — CID 155848519

About (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)

(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155848519) has the molecular formula C19H24F6N2O6S and a molecular weight of 522.46 g/mol. Its IUPAC name is (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155848519
• Molecular Formula: C19H24F6N2O6S
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.13
• IUPAC Name: (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCN1CCO[C@H]2[C@H](OCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H22N2O2S.2C2HF3O2/c1-3-6-17-7-8-18-15-13(17)4-5-14(15)19-9-12-10-20-11(2)16-12;2*3-2(4,5)1(6)7/h3,10,13-15H,1,4-9H2,2H3;2*(H,6,7)/t13-,14+,15+;;/m0../s1
• InChIKey: YSADGWJXIBWDMQ-ZFSDTUNKSA-N
• XLogP: 3.65
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) (CID 155848519) is (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is C=CCN1CCO[C@H]2[C@H](OCc3csc(C)n3)CC[C@@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is YSADGWJXIBWDMQ-ZFSDTUNKSA-N. The full InChI is InChI=1S/C15H22N2O2S.2C2HF3O2/c1-3-6-17-7-8-18-15-13(17)4-5-14(15)19-9-12-10-20-11(2)16-12;2*3-2(4,5)1(6)7/h3,10,13-15H,1,4-9H2,2H3;2*(H,6,7)/t13-,14+,15+;;/m0../s1.

What are the key properties of (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)?

(4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 522.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,7R,7aR)-7-[(2-methyl-1,3-thiazol-4-yl)methoxy]-4-prop-2-enyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155848519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).