(2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid

C13H22O5 — CID 156581170

IUPAC(2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid
SMILESCC[C@H](C[C@H]1CC[C@@H]([C@H](C)C(=O)O)O1)OC(C)=O
InChIInChI=1S/C13H22O5/c1-4-10(17-9(3)14)7-11-5-6-12(18-11)8(2)13(15)16/h8,10-12H,4-7H2,1-3H3,(H,15,16)/t8-,10+,11+,12-/m0/s1
InChIKeyFPPNINAJBFJBAS-GMNPVEAJSA-N
MW258.31 g/mol
LogP1.99
Rot. Bonds6

About (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid

(2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid (PubChem CID 156581170) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid
PubChem CID156581170
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name(2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid
SMILESCC[C@H](C[C@H]1CC[C@@H]([C@H](C)C(=O)O)O1)OC(C)=O
InChIInChI=1S/C13H22O5/c1-4-10(17-9(3)14)7-11-5-6-12(18-11)8(2)13(15)16/h8,10-12H,4-7H2,1-3H3,(H,15,16)/t8-,10+,11+,12-/m0/s1
InChIKeyFPPNINAJBFJBAS-GMNPVEAJSA-N
XLogP1.99
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid (CID 156581170) is (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid is CC[C@H](C[C@H]1CC[C@@H]([C@H](C)C(=O)O)O1)OC(C)=O.
What is the InChIKey of (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid?
The InChIKey is FPPNINAJBFJBAS-GMNPVEAJSA-N. The full InChI is InChI=1S/C13H22O5/c1-4-10(17-9(3)14)7-11-5-6-12(18-11)8(2)13(15)16/h8,10-12H,4-7H2,1-3H3,(H,15,16)/t8-,10+,11+,12-/m0/s1.
What are the key properties of (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid?
(2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid has a molecular weight of 258.31 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2S,5R)-5-[(2R)-2-acetyloxybutyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 156581170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).