2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate

C15H20F2O5S — CID 162587696

IUPAC2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate
SMILESO=C1C2CC3CC1C(CCOC(=O)C(F)(F)S1(=O)(O)CC1)(C3)C2
InChIInChI=1S/C15H20F2O5S/c16-15(17,23(20,21)3-4-23)13(19)22-2-1-14-7-9-5-10(8-14)12(18)11(14)6-9/h9-11H,1-8H2,(H,20,21)
InChIKeyLEOWQRRYKVKSOJ-UHFFFAOYSA-N
MW350.38 g/mol
LogP1.82
Rot. Bonds5

About 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate

2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate (PubChem CID 162587696) has the molecular formula C15H20F2O5S and a molecular weight of 350.38 g/mol. Its IUPAC name is 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate.

Molecular Properties

Compound Name2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate
PubChem CID162587696
Molecular FormulaC15H20F2O5S
Molecular Weight350.38 g/mol
Exact Mass350.10
IUPAC Name2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate
SMILESO=C1C2CC3CC1C(CCOC(=O)C(F)(F)S1(=O)(O)CC1)(C3)C2
InChIInChI=1S/C15H20F2O5S/c16-15(17,23(20,21)3-4-23)13(19)22-2-1-14-7-9-5-10(8-14)12(18)11(14)6-9/h9-11H,1-8H2,(H,20,21)
InChIKeyLEOWQRRYKVKSOJ-UHFFFAOYSA-N
XLogP1.82
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-oxo-1-adamantyl)ethyl 2,2-difluoropropanoate
CID 138600715
1,1-difluoro-2-oxo-2-[3-(4-oxo-1-adamantyl)propoxy]ethanesulfonic acid
CID 129190188
(4-oxo-1-adamantyl) 2,2,3,3-tetrafluorobutanoate
CID 158030703
(4-oxo-1-adamantyl) 5-(2,2-difluoropropanoyloxy)pentanoate
CID 58226342
(4-oxo-1-adamantyl) 2-amino-2,2-diiodoacetate
CID 163577705
[2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl] 3,3,3-trifluoro-2-methylpropanoate
CID 58225789
1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxycarbonyloxymethoxy]ethanesulfonic acid
CID 155235987
(4-oxo-1-adamantyl) 2-[bis[[1,1-difluoro-2-oxo-2-[(4-oxo-1-adamantyl)oxy]ethyl]sulfonyl]methylsulfonyl]-2,2-difluoroacetate
CID 58122767
oxo-[2,3,5,6-tetrafluoro-4-[4-iodo-2-[[(1S)-6-oxo-3-tricyclo[3.3.1.03,7]nonanyl]methoxycarbonyl]phenoxy]phenyl]sulfanium
CID 174111238
(2-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate
CID 59602419
5-(2-hydroperoxyethyl)adamantan-2-one
CID 89082879
1,1-difluoro-4-(4-oxoadamantane-1-carbonyl)oxy-2-(trifluoromethyl)butane-1-sulfonic acid
CID 118861919

Frequently Asked Questions

What is the IUPAC name of 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate?
The IUPAC name of 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate (CID 162587696) is 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate.
What is the SMILES notation for 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate?
The canonical SMILES for 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate is O=C1C2CC3CC1C(CCOC(=O)C(F)(F)S1(=O)(O)CC1)(C3)C2.
What is the InChIKey of 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate?
The InChIKey is LEOWQRRYKVKSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2O5S/c16-15(17,23(20,21)3-4-23)13(19)22-2-1-14-7-9-5-10(8-14)12(18)11(14)6-9/h9-11H,1-8H2,(H,20,21).
What are the key properties of 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate?
2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate has a molecular weight of 350.38 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-oxo-3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-difluoro-2-(1-hydroxy-1-oxothiiran-1-yl)acetate is sourced from PubChem (CID 162587696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).