[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)

C93H145F5O34 — CID 159211015

About [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)

[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate) (PubChem CID 159211015) has the molecular formula C93H145F5O34 and a molecular weight of 1902.14 g/mol. Its IUPAC name is [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate).

Molecular Properties

• Compound Name: [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)
• PubChem CID: 159211015
• Molecular Formula: C93H145F5O34
• Molecular Weight: 1902.14 g/mol
• Exact Mass: 1900.95
• IUPAC Name: [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)
• SMILES: CC(C)(C)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)O2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)O2
• InChI: InChI=1S/C17H28O6.3C16H25FO6.2C14H21FO5/c1-15(2,3)14(20)23-13-11-4-5-12(6-11)17(13)21-9-16(7-18,8-19)10-22-17;3*1-14(2,17)13(20)23-12-10-3-4-11(5-10)16(12)21-8-15(6-18,7-19)9-22-16;2*1-13(2,15)12(17)19-11-8-3-4-9(5-8)14(11)18-7-10(6-16)20-14/h11-13,18-19H,4-10H2,1-3H3;3*10-12,18-19H,3-9H2,1-2H3;2*8-11,16H,3-7H2,1-2H3
• InChIKey: KQMLGVYSUPFVDH-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 470.86 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1902.14
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)?

The IUPAC name of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate) (CID 159211015) is [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate).

What is the SMILES notation for [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)?

The canonical SMILES for [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate) is CC(C)(C)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)(CO)CO2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)O2.CC(C)(F)C(=O)OC1C2CCC(C2)C12OCC(CO)O2.

What is the InChIKey of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)?

The InChIKey is KQMLGVYSUPFVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O6.3C16H25FO6.2C14H21FO5/c1-15(2,3)14(20)23-13-11-4-5-12(6-11)17(13)21-9-16(7-18,8-19)10-22-17;3*1-14(2,17)13(20)23-12-10-3-4-11(5-10)16(12)21-8-15(6-18,7-19)9-22-16;2*1-13(2,15)12(17)19-11-8-3-4-9(5-8)14(11)18-7-10(6-16)20-14/h11-13,18-19H,4-10H2,1-3H3;3*10-12,18-19H,3-9H2,1-2H3;2*8-11,16H,3-7H2,1-2H3.

What are the key properties of [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate)?

[5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate) has a molecular weight of 1902.14 g/mol, XLogP of 5.82, 21 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-dimethylpropanoate;tris([5,5-bis(hydroxymethyl)spiro[1,3-dioxane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate);bis([4-(hydroxymethyl)spiro[1,3-dioxolane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2-fluoro-2-methylpropanoate) is sourced from PubChem (CID 159211015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).