2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate

C20H21F2O12S- — CID 169026957

IUPAC2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(=O)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C2)C1
InChIInChI=1S/C20H22F2O12S/c1-7(23)29-13-11-12(30-15(13)24)14-16(31-11)33-19(32-14)9-2-8-3-10(19)6-18(4-8,5-9)34-17(25)20(21,22)35(26,27)28/h8-14,16H,2-6H2,1H3,(H,26,27,28)/p-1
InChIKeyVKCOMCUVVWTDKI-UHFFFAOYSA-M
MW523.44 g/mol
LogP-0.06
Rot. Bonds4

About 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate

2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate (PubChem CID 169026957) has the molecular formula C20H21F2O12S- and a molecular weight of 523.44 g/mol. Its IUPAC name is 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate.

Molecular Properties

Compound Name2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
PubChem CID169026957
Molecular FormulaC20H21F2O12S-
Molecular Weight523.44 g/mol
Exact Mass523.07
IUPAC Name2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate
SMILESCC(=O)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C2)C1
InChIInChI=1S/C20H22F2O12S/c1-7(23)29-13-11-12(30-15(13)24)14-16(31-11)33-19(32-14)9-2-8-3-10(19)6-18(4-8,5-9)34-17(25)20(21,22)35(26,27)28/h8-14,16H,2-6H2,1H3,(H,26,27,28)/p-1
InChIKeyVKCOMCUVVWTDKI-UHFFFAOYSA-M
XLogP-0.06
TPSA163.79 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The IUPAC name of 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate (CID 169026957) is 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate.
What is the SMILES notation for 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The canonical SMILES for 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate is CC(=O)OC1C(=O)OC2C3OC4(OC3OC12)C1CC2CC4CC(OC(=O)C(F)(F)S(=O)(=O)[O-])(C2)C1.
What is the InChIKey of 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
The InChIKey is VKCOMCUVVWTDKI-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H22F2O12S/c1-7(23)29-13-11-12(30-15(13)24)14-16(31-11)33-19(32-14)9-2-8-3-10(19)6-18(4-8,5-9)34-17(25)20(21,22)35(26,27)28/h8-14,16H,2-6H2,1H3,(H,26,27,28)/p-1.
What are the key properties of 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate?
2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate has a molecular weight of 523.44 g/mol, XLogP of -0.06, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-acetyloxy-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-adamantane]-1'-yl)oxy-1,1-difluoro-2-oxoethanesulfonate is sourced from PubChem (CID 169026957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).