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

C24H33F2NO9S — CID 90765401

IUPAC8-(oxan-2-yloxy)octyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCCCCCCCCOC1CCCCO1)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H33F2NO9S/c25-24(26,23(30)35-14-7-4-2-1-3-6-12-33-18-9-5-8-13-34-18)37(31,32)36-27-21(28)19-16-10-11-17(15-16)20(19)22(27)29/h10-11,16-18,28-29H,1-9,12-15H2
InChIKeyUFHYRDHWTIIMPJ-UHFFFAOYSA-N
MW549.59 g/mol
LogP3.82
Rot. Bonds14

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

8-(oxan-2-yloxy)octyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (PubChem CID 90765401) has the molecular formula C24H33F2NO9S and a molecular weight of 549.59 g/mol. Its IUPAC name is 8-(oxan-2-yloxy)octyl 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 Name8-(oxan-2-yloxy)octyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
PubChem CID90765401
Molecular FormulaC24H33F2NO9S
Molecular Weight549.59 g/mol
Exact Mass549.18
IUPAC Name8-(oxan-2-yloxy)octyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate
SMILESO=C(OCCCCCCCCOC1CCCCO1)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1
InChIInChI=1S/C24H33F2NO9S/c25-24(26,23(30)35-14-7-4-2-1-3-6-12-33-18-9-5-8-13-34-18)37(31,32)36-27-21(28)19-16-10-11-17(15-16)20(19)22(27)29/h10-11,16-18,28-29H,1-9,12-15H2
InChIKeyUFHYRDHWTIIMPJ-UHFFFAOYSA-N
XLogP3.82
TPSA133.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 53.82
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'}

Analyze 8-(oxan-2-yloxy)octyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate with MolForge

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Related Compounds

CID 54019548
CID 54019548
CID 90762748
CID 90762748
CID 90818018
CID 90818018
CID 90878464
CID 90878464
CID 90971791
CID 90971791
CID 90985724
CID 90985724
CID 90992976
CID 90992976
CID 91025228
CID 91025228
CID 91062500
CID 91062500
CID 91365948
CID 91365948
CID 91547912
CID 91547912
CID 91577676
CID 91577676

Frequently Asked Questions

What is the IUPAC name of 8-(oxan-2-yloxy)octyl 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 8-(oxan-2-yloxy)octyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate (CID 90765401) is 8-(oxan-2-yloxy)octyl 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 8-(oxan-2-yloxy)octyl 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 8-(oxan-2-yloxy)octyl 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(OCCCCCCCCOC1CCCCO1)C(F)(F)S(=O)(=O)On1c(O)c2c(c1O)C1C=CC2C1.
What is the InChIKey of 8-(oxan-2-yloxy)octyl 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 UFHYRDHWTIIMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F2NO9S/c25-24(26,23(30)35-14-7-4-2-1-3-6-12-33-18-9-5-8-13-34-18)37(31,32)36-27-21(28)19-16-10-11-17(15-16)20(19)22(27)29/h10-11,16-18,28-29H,1-9,12-15H2.
What are the key properties of 8-(oxan-2-yloxy)octyl 2-[(3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl)oxysulfonyl]-2,2-difluoroacetate?
8-(oxan-2-yloxy)octyl 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 549.59 g/mol, XLogP of 3.82, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(oxan-2-yloxy)octyl 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 90765401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).