6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate

C20H23F2NO9S — CID 91025228

IUPAC6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C20H23F2NO9S/c1-2-14(24)30-9-5-3-4-6-10-31-19(27)20(21,22)33(28,29)32-23-17(25)15-12-7-8-13(11-12)16(15)18(23)26/h2,7-8,12-13,25-26H,1,3-6,9-11H2
InChIKeyAUTVNTFXUZQDNF-UHFFFAOYSA-N
MW491.47 g/mol
LogP2.22
Rot. Bonds12

About 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate

6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate (PubChem CID 91025228) has the molecular formula C20H23F2NO9S and a molecular weight of 491.47 g/mol. Its IUPAC name is 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate.

Molecular Properties

Compound Name6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate
PubChem CID91025228
Molecular FormulaC20H23F2NO9S
Molecular Weight491.47 g/mol
Exact Mass491.11
IUPAC Name6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate
SMILESC=CC(=O)OCCCCCCOC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C20H23F2NO9S/c1-2-14(24)30-9-5-3-4-6-10-31-19(27)20(21,22)33(28,29)32-23-17(25)15-12-7-8-13(11-12)16(15)18(23)26/h2,7-8,12-13,25-26H,1,3-6,9-11H2
InChIKeyAUTVNTFXUZQDNF-UHFFFAOYSA-N
XLogP2.22
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate?
The IUPAC name of 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate (CID 91025228) is 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate.
What is the SMILES notation for 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate?
The canonical SMILES for 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate is C=CC(=O)OCCCCCCOC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate?
The InChIKey is AUTVNTFXUZQDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2NO9S/c1-2-14(24)30-9-5-3-4-6-10-31-19(27)20(21,22)33(28,29)32-23-17(25)15-12-7-8-13(11-12)16(15)18(23)26/h2,7-8,12-13,25-26H,1,3-6,9-11H2.
What are the key properties of 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate?
6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate has a molecular weight of 491.47 g/mol, XLogP of 2.22, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyhexyl prop-2-enoate is sourced from PubChem (CID 91025228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).