1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid

C18H28F2O8S — CID 166895895

IUPAC1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid
SMILESCC(C)(O)C1CC2(O)CCCC2C2CC1CC2C(=O)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H28F2O8S/c1-16(2,23)13-8-17(24)5-3-4-12(17)10-6-9(13)7-11(10)14(21)28-15(22)18(19,20)29(25,26)27/h9-13,15,22-24H,3-8H2,1-2H3,(H,25,26,27)
InChIKeyOVPYMSPTDUEJEB-UHFFFAOYSA-N
MW442.48 g/mol
LogP1.29
Rot. Bonds5

About 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid

1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid (PubChem CID 166895895) has the molecular formula C18H28F2O8S and a molecular weight of 442.48 g/mol. Its IUPAC name is 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid.

Molecular Properties

Compound Name1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid
PubChem CID166895895
Molecular FormulaC18H28F2O8S
Molecular Weight442.48 g/mol
Exact Mass442.15
IUPAC Name1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid
SMILESCC(C)(O)C1CC2(O)CCCC2C2CC1CC2C(=O)OC(O)C(F)(F)S(=O)(=O)O
InChIInChI=1S/C18H28F2O8S/c1-16(2,23)13-8-17(24)5-3-4-12(17)10-6-9(13)7-11(10)14(21)28-15(22)18(19,20)29(25,26)27/h9-13,15,22-24H,3-8H2,1-2H3,(H,25,26,27)
InChIKeyOVPYMSPTDUEJEB-UHFFFAOYSA-N
XLogP1.29
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.48
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid?
The IUPAC name of 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid (CID 166895895) is 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid.
What is the SMILES notation for 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid?
The canonical SMILES for 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid is CC(C)(O)C1CC2(O)CCCC2C2CC1CC2C(=O)OC(O)C(F)(F)S(=O)(=O)O.
What is the InChIKey of 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid?
The InChIKey is OVPYMSPTDUEJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O8S/c1-16(2,23)13-8-17(24)5-3-4-12(17)10-6-9(13)7-11(10)14(21)28-15(22)18(19,20)29(25,26)27/h9-13,15,22-24H,3-8H2,1-2H3,(H,25,26,27).
What are the key properties of 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid?
1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid has a molecular weight of 442.48 g/mol, XLogP of 1.29, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-2-hydroxy-2-[6-hydroxy-8-(2-hydroxypropan-2-yl)tricyclo[7.2.1.02,6]dodecane-11-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 166895895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).