(2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid

C21H34O7 — CID 163029794

IUPAC(2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid
SMILESCC[C@H](C[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1)OC(=O)[C@H](C)[C@H]1CC[C@H](CC(C)=O)O1
InChIInChI=1S/C21H34O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h13-19H,5-11H2,1-4H3,(H,23,24)/t13-,14+,15+,16+,17-,18+,19+/m0/s1
InChIKeyXFNIQDLOQLIJTQ-HTPGJIGFSA-N
MW398.50 g/mol
LogP3.13
Rot. Bonds10

About (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid

(2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid (PubChem CID 163029794) has the molecular formula C21H34O7 and a molecular weight of 398.50 g/mol. Its IUPAC name is (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid
PubChem CID163029794
Molecular FormulaC21H34O7
Molecular Weight398.50 g/mol
Exact Mass398.23
IUPAC Name(2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid
SMILESCC[C@H](C[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1)OC(=O)[C@H](C)[C@H]1CC[C@H](CC(C)=O)O1
InChIInChI=1S/C21H34O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h13-19H,5-11H2,1-4H3,(H,23,24)/t13-,14+,15+,16+,17-,18+,19+/m0/s1
InChIKeyXFNIQDLOQLIJTQ-HTPGJIGFSA-N
XLogP3.13
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid?
The IUPAC name of (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid (CID 163029794) is (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid.
What is the SMILES notation for (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid?
The canonical SMILES for (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid is CC[C@H](C[C@@H]1CC[C@H]([C@H](C)C(=O)O)O1)OC(=O)[C@H](C)[C@H]1CC[C@H](CC(C)=O)O1.
What is the InChIKey of (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid?
The InChIKey is XFNIQDLOQLIJTQ-HTPGJIGFSA-N. The full InChI is InChI=1S/C21H34O7/c1-5-15(11-17-7-8-18(27-17)13(3)20(23)24)28-21(25)14(4)19-9-6-16(26-19)10-12(2)22/h13-19H,5-11H2,1-4H3,(H,23,24)/t13-,14+,15+,16+,17-,18+,19+/m0/s1.
What are the key properties of (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid?
(2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid has a molecular weight of 398.50 g/mol, XLogP of 3.13, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5S)-5-[(2R)-2-[(2R)-2-[(2R,5R)-5-(2-oxopropyl)oxolan-2-yl]propanoyl]oxybutyl]oxolan-2-yl]propanoic acid is sourced from PubChem (CID 163029794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).