methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate

C13H20F2O3 — CID 123154155

IUPACmethyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1(O)CC2CC(F)(F)CC2C1
InChIInChI=1S/C13H20F2O3/c1-11(2,10(16)18-3)12(17)4-8-6-13(14,15)7-9(8)5-12/h8-9,17H,4-7H2,1-3H3
InChIKeyLDZOGGYEOAWCQO-UHFFFAOYSA-N
MW262.30 g/mol
LogP2.37
Rot. Bonds2

About methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate

methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate (PubChem CID 123154155) has the molecular formula C13H20F2O3 and a molecular weight of 262.30 g/mol. Its IUPAC name is methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate
PubChem CID123154155
Molecular FormulaC13H20F2O3
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Namemethyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1(O)CC2CC(F)(F)CC2C1
InChIInChI=1S/C13H20F2O3/c1-11(2,10(16)18-3)12(17)4-8-6-13(14,15)7-9(8)5-12/h8-9,17H,4-7H2,1-3H3
InChIKeyLDZOGGYEOAWCQO-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
The IUPAC name of methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate (CID 123154155) is methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
The canonical SMILES for methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate is COC(=O)C(C)(C)C1(O)CC2CC(F)(F)CC2C1.
What is the InChIKey of methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
The InChIKey is LDZOGGYEOAWCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2O3/c1-11(2,10(16)18-3)12(17)4-8-6-13(14,15)7-9(8)5-12/h8-9,17H,4-7H2,1-3H3.
What are the key properties of methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate?
methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate has a molecular weight of 262.30 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,5-difluoro-2-hydroxy-1,3,3a,4,6,6a-hexahydropentalen-2-yl)-2-methylpropanoate is sourced from PubChem (CID 123154155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).