1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

C22H25F2NO7S — CID 91547912

IUPAC1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C22H25F2NO7S/c23-22(24,20(28)31-10-21-7-11-3-12(8-21)5-13(4-11)9-21)33(29,30)32-25-18(26)16-14-1-2-15(6-14)17(16)19(25)27/h1-2,11-15,26-27H,3-10H2
InChIKeyIQZWPBIKUQHCBF-UHFFFAOYSA-N
MW485.51 g/mol
LogP3.15
Rot. Bonds6

About 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate

1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 91547912) has the molecular formula C22H25F2NO7S and a molecular weight of 485.51 g/mol. Its IUPAC name is 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.

Molecular Properties

Compound Name1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
PubChem CID91547912
Molecular FormulaC22H25F2NO7S
Molecular Weight485.51 g/mol
Exact Mass485.13
IUPAC Name1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C22H25F2NO7S/c23-22(24,20(28)31-10-21-7-11-3-12(8-21)5-13(4-11)9-21)33(29,30)32-25-18(26)16-14-1-2-15(6-14)17(16)19(25)27/h1-2,11-15,26-27H,3-10H2
InChIKeyIQZWPBIKUQHCBF-UHFFFAOYSA-N
XLogP3.15
TPSA115.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The IUPAC name of 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (CID 91547912) is 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate.
What is the SMILES notation for 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The canonical SMILES for 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is O=C(OCC12CC3CC(CC(C3)C1)C2)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
The InChIKey is IQZWPBIKUQHCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO7S/c23-22(24,20(28)31-10-21-7-11-3-12(8-21)5-13(4-11)9-21)33(29,30)32-25-18(26)16-14-1-2-15(6-14)17(16)19(25)27/h1-2,11-15,26-27H,3-10H2.
What are the key properties of 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate has a molecular weight of 485.51 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantylmethyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate is sourced from PubChem (CID 91547912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).