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

C23H29F2NO9S — CID 90992976

IUPAC8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C23H29F2NO9S/c1-14(2)21(29)33-11-7-5-3-4-6-8-12-34-22(30)23(24,25)36(31,32)35-26-19(27)17-15-9-10-16(13-15)18(17)20(26)28/h9-10,15-16,27-28H,1,3-8,11-13H2,2H3
InChIKeyBWZIOEDNCAEXCH-UHFFFAOYSA-N
MW533.55 g/mol
LogP3.39
Rot. Bonds14

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

8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate (PubChem CID 90992976) has the molecular formula C23H29F2NO9S and a molecular weight of 533.55 g/mol. Its IUPAC name is 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate
PubChem CID90992976
Molecular FormulaC23H29F2NO9S
Molecular Weight533.55 g/mol
Exact Mass533.15
IUPAC Name8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C23H29F2NO9S/c1-14(2)21(29)33-11-7-5-3-4-6-8-12-34-22(30)23(24,25)36(31,32)35-26-19(27)17-15-9-10-16(13-15)18(17)20(26)28/h9-10,15-16,27-28H,1,3-8,11-13H2,2H3
InChIKeyBWZIOEDNCAEXCH-UHFFFAOYSA-N
XLogP3.39
TPSA141.36 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 53.39
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 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate?
The IUPAC name of 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate (CID 90992976) is 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate.
What is the SMILES notation for 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate?
The canonical SMILES for 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCOC(=O)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate?
The InChIKey is BWZIOEDNCAEXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F2NO9S/c1-14(2)21(29)33-11-7-5-3-4-6-8-12-34-22(30)23(24,25)36(31,32)35-26-19(27)17-15-9-10-16(13-15)18(17)20(26)28/h9-10,15-16,27-28H,1,3-8,11-13H2,2H3.
What are the key properties of 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate?
8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate has a molecular weight of 533.55 g/mol, XLogP of 3.39, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetyl]oxyoctyl 2-methylprop-2-enoate is sourced from PubChem (CID 90992976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).