[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

C22H25F5O5 — CID 71011955

IUPAC[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC12CC3CC(C1)C1(OCOC(O)(C(F)(F)F)C1(F)F)C(C3)C2)C1CC2C=CC1C2
InChIInChI=1S/C22H25F5O5/c23-20(24)19(30-10-31-21(20,29)22(25,26)27)14-4-12-5-15(19)9-18(7-12,8-14)32-17(28)16-6-11-1-2-13(16)3-11/h1-2,11-16,29H,3-10H2
InChIKeyNRTIHHADUCGJOV-UHFFFAOYSA-N
MW464.43 g/mol
LogP3.95
Rot. Bonds2

About [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate

[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 71011955) has the molecular formula C22H25F5O5 and a molecular weight of 464.43 g/mol. Its IUPAC name is [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID71011955
Molecular FormulaC22H25F5O5
Molecular Weight464.43 g/mol
Exact Mass464.16
IUPAC Name[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OC12CC3CC(C1)C1(OCOC(O)(C(F)(F)F)C1(F)F)C(C3)C2)C1CC2C=CC1C2
InChIInChI=1S/C22H25F5O5/c23-20(24)19(30-10-31-21(20,29)22(25,26)27)14-4-12-5-15(19)9-18(7-12,8-14)32-17(28)16-6-11-1-2-13(16)3-11/h1-2,11-16,29H,3-10H2
InChIKeyNRTIHHADUCGJOV-UHFFFAOYSA-N
XLogP3.95
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 71011955) is [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OC12CC3CC(C1)C1(OCOC(O)(C(F)(F)F)C1(F)F)C(C3)C2)C1CC2C=CC1C2.
What is the InChIKey of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NRTIHHADUCGJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F5O5/c23-20(24)19(30-10-31-21(20,29)22(25,26)27)14-4-12-5-15(19)9-18(7-12,8-14)32-17(28)16-6-11-1-2-13(16)3-11/h1-2,11-16,29H,3-10H2.
What are the key properties of [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 464.43 g/mol, XLogP of 3.95, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5,5-difluoro-6-hydroxy-6-(trifluoromethyl)spiro[1,3-dioxane-4,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 71011955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).