2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid

C13H20O7 — CID 134874215

IUPAC2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid
SMILESCC(=O)OC[C@H]1C[C@H](OCC(=O)O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O7/c1-8(14)18-6-10-5-11(19-7-13(16)17)3-4-12(10)20-9(2)15/h10-12H,3-7H2,1-2H3,(H,16,17)/t10-,11-,12+/m1/s1
InChIKeyPWGKWKHQSOEJPK-UTUOFQBUSA-N
MW288.30 g/mol
LogP0.75
Rot. Bonds6

About 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid

2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid (PubChem CID 134874215) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid.

Molecular Properties

Compound Name2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid
PubChem CID134874215
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid
SMILESCC(=O)OC[C@H]1C[C@H](OCC(=O)O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O7/c1-8(14)18-6-10-5-11(19-7-13(16)17)3-4-12(10)20-9(2)15/h10-12H,3-7H2,1-2H3,(H,16,17)/t10-,11-,12+/m1/s1
InChIKeyPWGKWKHQSOEJPK-UTUOFQBUSA-N
XLogP0.75
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2R,3S,4S)-2,3,4,5-tetraacetyloxycyclohexyl]methyl acetate
CID 153447573
[(2R,3S,5R)-5-acetyloxy-2,3,4-trimethylcyclohexyl]methyl acetate
CID 129224577
[(1S,3R,4S)-3,4-diacetyloxycyclohexyl] acetate
CID 12026264
(5-acetyloxy-6-hydroxyoxan-2-yl)methyl acetate
CID 142113480
[(1R,2R,3R)-2,3-diaminocyclopentyl] acetate
CID 167445479
2-(4-fluorocyclohexyl)oxyacetic acid
CID 84732095
[(1R,2R)-2-(hydroxymethyl)cyclobutyl]methyl acetate
CID 134129812
[2-(aminomethyl)cyclopentyl] acetate
CID 174436226
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
2-cycloheptyloxyacetic acid
CID 61069533
2-cyclododecyloxyacetic acid
CID 19371812
ethyl 4-acetyloxy-3-hydroxycyclohexane-1-carboxylate;methane
CID 162086947

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid?
The IUPAC name of 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid (CID 134874215) is 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid.
What is the SMILES notation for 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid?
The canonical SMILES for 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid is CC(=O)OC[C@H]1C[C@H](OCC(=O)O)CC[C@@H]1OC(C)=O.
What is the InChIKey of 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid?
The InChIKey is PWGKWKHQSOEJPK-UTUOFQBUSA-N. The full InChI is InChI=1S/C13H20O7/c1-8(14)18-6-10-5-11(19-7-13(16)17)3-4-12(10)20-9(2)15/h10-12H,3-7H2,1-2H3,(H,16,17)/t10-,11-,12+/m1/s1.
What are the key properties of 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid?
2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid has a molecular weight of 288.30 g/mol, XLogP of 0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3R,4S)-4-acetyloxy-3-(acetyloxymethyl)cyclohexyl]oxyacetic acid is sourced from PubChem (CID 134874215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).