[6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

C27H35F3O5 — CID 162550674

About [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate

[6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (PubChem CID 162550674) has the molecular formula C27H35F3O5 and a molecular weight of 496.57 g/mol. Its IUPAC name is [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

Molecular Properties

• Compound Name: [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
• PubChem CID: 162550674
• Molecular Formula: C27H35F3O5
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.24
• IUPAC Name: [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
• SMILES: CC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC2CCC3(CC(O)(C(F)(F)F)OCO3)C(C2)C1
• InChI: InChI=1S/C27H35F3O5/c1-24(35-23(31)20-9-17-8-19(20)22-16-3-2-15(7-16)21(17)22)10-14-4-5-25(18(6-14)11-24)12-26(32,27(28,29)30)34-13-33-25/h2-3,14-22,32H,4-13H2,1H3
• InChIKey: MHNXIQRTLXFFEE-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?

The IUPAC name of [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate (CID 162550674) is [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate.

What is the SMILES notation for [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?

The canonical SMILES for [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is CC1(OC(=O)C2CC3CC2C2C4C=CC(C4)C32)CC2CCC3(CC(O)(C(F)(F)F)OCO3)C(C2)C1.

What is the InChIKey of [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?

The InChIKey is MHNXIQRTLXFFEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3O5/c1-24(35-23(31)20-9-17-8-19(20)22-16-3-2-15(7-16)21(17)22)10-14-4-5-25(18(6-14)11-24)12-26(32,27(28,29)30)34-13-33-25/h2-3,14-22,32H,4-13H2,1H3.

What are the key properties of [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate?

[6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 4.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-hydroxy-3'-methyl-6-(trifluoromethyl)spiro[1,3-dioxane-4,6'-bicyclo[3.3.1]nonane]-3'-yl] tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate is sourced from PubChem (CID 162550674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).