2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid

C11H18O4 — CID 10889255

IUPAC2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCC[C@]2(CCCCO2)O1
InChIInChI=1S/C11H18O4/c12-10(13)8-9-4-3-6-11(15-9)5-1-2-7-14-11/h9H,1-8H2,(H,12,13)/t9-,11-/m0/s1
InChIKeyXRBQVYLATRWRRO-ONGXEEELSA-N
MW214.26 g/mol
LogP1.93
Rot. Bonds2

About 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid

2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid (PubChem CID 10889255) has the molecular formula C11H18O4 and a molecular weight of 214.26 g/mol. Its IUPAC name is 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid.

Molecular Properties

Compound Name2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
PubChem CID10889255
Molecular FormulaC11H18O4
Molecular Weight214.26 g/mol
Exact Mass214.12
IUPAC Name2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCC[C@]2(CCCCO2)O1
InChIInChI=1S/C11H18O4/c12-10(13)8-9-4-3-6-11(15-9)5-1-2-7-14-11/h9H,1-8H2,(H,12,13)/t9-,11-/m0/s1
InChIKeyXRBQVYLATRWRRO-ONGXEEELSA-N
XLogP1.93
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Cryptocaryolone
CID 11265046
(1R,5S,7R)-7-[(2S,4S)-2,4-dihydroxypentyl]-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 163067647
(8R,10R)-4-hydroxy-8-(methoxymethoxy)-10-methyloxecan-2-one
CID 11746928
Ethyl 2-[2-hydroxy-6-(iodomethyl)oxan-2-yl]acetate
CID 11823627
Methyl 2-[2-(2-methoxy-2-oxoethyl)-1,7-dioxaspiro[5.5]undecan-8-yl]acetate
CID 14735319
(1S,3R,5S,7S,9R,13S,15S)-7-Hydroxy-3-methoxy-13-pentyl-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 24794367
ethyl 2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetate
CID 25059017
2-[(4R,6R)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]acetic acid
CID 25059018
(1S,5R,7S)-7-(2-hydroxyethyl)-2,6-dioxabicyclo[3.3.1]nonan-3-one
CID 71489706
methyl 2-[(2S,6R,9R,10S)-9-ethyl-10-hydroxy-1,7-dioxaspiro[5.5]undecan-2-yl]acetate
CID 71504305
Methyl (3r,5r)-3-hydroxy-5-(tetrahydro-2h-pyran-2-yloxy)decanoate
CID 71747223
Ethyl 2-(2-methoxyoxan-2-yl)acetate
CID 102422761

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The IUPAC name of 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid (CID 10889255) is 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid.
What is the SMILES notation for 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The canonical SMILES for 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid is O=C(O)C[C@@H]1CCC[C@]2(CCCCO2)O1.
What is the InChIKey of 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
The InChIKey is XRBQVYLATRWRRO-ONGXEEELSA-N. The full InChI is InChI=1S/C11H18O4/c12-10(13)8-9-4-3-6-11(15-9)5-1-2-7-14-11/h9H,1-8H2,(H,12,13)/t9-,11-/m0/s1.
What are the key properties of 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid?
2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid has a molecular weight of 214.26 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6S)-1,7-dioxaspiro[5.5]undecan-2-yl]acetic acid is sourced from PubChem (CID 10889255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).