methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate

C13H21FO5 — CID 144690986

IUPACmethyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(F)[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H21FO5/c1-12(14,11(16)17-2)10(15)9-8-18-13(19-9)6-4-3-5-7-13/h9-10,15H,3-8H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyWSMXVBMCKIGBKC-SCVCMEIPSA-N
MW276.30 g/mol
LogP1.32
Rot. Bonds3

About methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate

methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate (PubChem CID 144690986) has the molecular formula C13H21FO5 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
PubChem CID144690986
Molecular FormulaC13H21FO5
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Namemethyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
SMILESCOC(=O)[C@@](C)(F)[C@@H](O)[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H21FO5/c1-12(14,11(16)17-2)10(15)9-8-18-13(19-9)6-4-3-5-7-13/h9-10,15H,3-8H2,1-2H3/t9-,10+,12+/m1/s1
InChIKeyWSMXVBMCKIGBKC-SCVCMEIPSA-N
XLogP1.32
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
The IUPAC name of methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate (CID 144690986) is methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
The canonical SMILES for methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate is COC(=O)[C@@](C)(F)[C@@H](O)[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
The InChIKey is WSMXVBMCKIGBKC-SCVCMEIPSA-N. The full InChI is InChI=1S/C13H21FO5/c1-12(14,11(16)17-2)10(15)9-8-18-13(19-9)6-4-3-5-7-13/h9-10,15H,3-8H2,1-2H3/t9-,10+,12+/m1/s1.
What are the key properties of methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate?
methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate has a molecular weight of 276.30 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(3R)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-3-hydroxy-2-methylpropanoate is sourced from PubChem (CID 144690986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).