(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid

C13H24O4 — CID 11276607

IUPAC(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid
SMILESCCC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1
InChIInChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16)/t8-,9-,10-,11-,12+/m0/s1
InChIKeyPHBJNSWUIXMFPC-UHFZAUJKSA-N
MW244.33 g/mol
LogP2.05
Rot. Bonds6

About (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid

(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid (PubChem CID 11276607) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid
PubChem CID11276607
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid
SMILESCCC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1
InChIInChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16)/t8-,9-,10-,11-,12+/m0/s1
InChIKeyPHBJNSWUIXMFPC-UHFZAUJKSA-N
XLogP2.05
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid (CID 11276607) is (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid is CCC[C@H](O)[C@H](C)[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1.
What is the InChIKey of (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid?
The InChIKey is PHBJNSWUIXMFPC-UHFZAUJKSA-N. The full InChI is InChI=1S/C13H24O4/c1-4-5-10(14)8(2)11-6-7-12(17-11)9(3)13(15)16/h8-12,14H,4-7H2,1-3H3,(H,15,16)/t8-,9-,10-,11-,12+/m0/s1.
What are the key properties of (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid?
(2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid has a molecular weight of 244.33 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5S)-5-[(2S,3S)-3-hydroxyhexan-2-yl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 11276607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).