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

C24H27F5O6 — CID 59310445

IUPAC[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OCOC2(C3CC4CC2CC(OC(=O)C2CC5C=CC2C5)(C4)C3)C1(F)F
InChIInChI=1S/C24H27F5O6/c1-12(30)34-23(24(27,28)29)22(25,26)21(32-11-33-23)16-5-14-6-17(21)10-20(8-14,9-16)35-19(31)18-7-13-2-3-15(18)4-13/h2-3,13-18H,4-11H2,1H3
InChIKeyZDDWIGBEBNPDBC-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.52
Rot. Bonds3

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

[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 59310445) has the molecular formula C24H27F5O6 and a molecular weight of 506.46 g/mol. Its IUPAC name is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID59310445
Molecular FormulaC24H27F5O6
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC Name[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(=O)OC1(C(F)(F)F)OCOC2(C3CC4CC2CC(OC(=O)C2CC5C=CC2C5)(C4)C3)C1(F)F
InChIInChI=1S/C24H27F5O6/c1-12(30)34-23(24(27,28)29)22(25,26)21(32-11-33-23)16-5-14-6-17(21)10-20(8-14,9-16)35-19(31)18-7-13-2-3-15(18)4-13/h2-3,13-18H,4-11H2,1H3
InChIKeyZDDWIGBEBNPDBC-UHFFFAOYSA-N
XLogP4.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 59310445) is [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(=O)OC1(C(F)(F)F)OCOC2(C3CC4CC2CC(OC(=O)C2CC5C=CC2C5)(C4)C3)C1(F)F.
What is the InChIKey of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is ZDDWIGBEBNPDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F5O6/c1-12(30)34-23(24(27,28)29)22(25,26)21(32-11-33-23)16-5-14-6-17(21)10-20(8-14,9-16)35-19(31)18-7-13-2-3-15(18)4-13/h2-3,13-18H,4-11H2,1H3.
What are the key properties of [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 506.46 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-acetyloxy-5,5-difluoro-4-(trifluoromethyl)spiro[1,3-dioxane-6,4'-adamantane]-1'-yl] bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 59310445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).