2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate

C12H20O9 — CID 76972798

IUPAC2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O
InChIInChI=1S/C12H20O9/c1-6(13)10(16)19-4-9(21-12(18)8(3)15)5-20-11(17)7(2)14/h6-9,13-15H,4-5H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyQFZKSWMAYXNSEJ-FXQIFTODSA-N
MW308.28 g/mol
LogP-1.87
Rot. Bonds8

About 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate

2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate (PubChem CID 76972798) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate.

Molecular Properties

Compound Name2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate
PubChem CID76972798
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate
SMILESC[C@H](O)C(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O
InChIInChI=1S/C12H20O9/c1-6(13)10(16)19-4-9(21-12(18)8(3)15)5-20-11(17)7(2)14/h6-9,13-15H,4-5H2,1-3H3/t6-,7-,8-/m0/s1
InChIKeyQFZKSWMAYXNSEJ-FXQIFTODSA-N
XLogP-1.87
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 5-1.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ethyl Lactate
CID 7344
(L)-ethyl lactate
CID 92831
Propyl lactate, (+-)-
CID 92821
Amyl lactate
CID 101145
Propanoic acid, 2-hydroxy-, 1-methylpropyl ester
CID 86741
Isopropyl Lactate
CID 61160
ethyl (2R)-2-hydroxypropanoate
CID 637513
Propanoic acid, 2-hydroxy-, 1-methylethyl ester, (2S)-
CID 94609
Dibutyrin
CID 10177014
propyl (2S)-2-hydroxypropanoate
CID 2734942
Lactyl lactate
CID 101567
Glycerol monolactate
CID 95467

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate?
The IUPAC name of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate (CID 76972798) is 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate.
What is the SMILES notation for 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate?
The canonical SMILES for 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate is C[C@H](O)C(=O)OCC(COC(=O)[C@H](C)O)OC(=O)[C@H](C)O.
What is the InChIKey of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate?
The InChIKey is QFZKSWMAYXNSEJ-FXQIFTODSA-N. The full InChI is InChI=1S/C12H20O9/c1-6(13)10(16)19-4-9(21-12(18)8(3)15)5-20-11(17)7(2)14/h6-9,13-15H,4-5H2,1-3H3/t6-,7-,8-/m0/s1.
What are the key properties of 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate?
2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate has a molecular weight of 308.28 g/mol, XLogP of -1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[(2S)-2-hydroxypropanoyl]oxy]propyl (2S)-2-hydroxypropanoate is sourced from PubChem (CID 76972798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).