[(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate

C26H44O10 — CID 69116476

IUPAC[(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H](O)[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H44O10/c1-23(2,3)19(28)32-13-14(27)15-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)18(33-15)36-22(31)26(10,11)12/h14-18,27H,13H2,1-12H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyQKVPHRSJRTWUAC-DISONHOPSA-N
MW516.63 g/mol
LogP3.17
Rot. Bonds6

About [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate

[(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate (PubChem CID 69116476) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate
PubChem CID69116476
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name[(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@@H](O)[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C26H44O10/c1-23(2,3)19(28)32-13-14(27)15-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)18(33-15)36-22(31)26(10,11)12/h14-18,27H,13H2,1-12H3/t14-,15+,16+,17-,18-/m1/s1
InChIKeyQKVPHRSJRTWUAC-DISONHOPSA-N
XLogP3.17
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
The IUPAC name of [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate (CID 69116476) is [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@@H](O)[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
The InChIKey is QKVPHRSJRTWUAC-DISONHOPSA-N. The full InChI is InChI=1S/C26H44O10/c1-23(2,3)19(28)32-13-14(27)15-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)18(33-15)36-22(31)26(10,11)12/h14-18,27H,13H2,1-12H3/t14-,15+,16+,17-,18-/m1/s1.
What are the key properties of [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate?
[(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate has a molecular weight of 516.63 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-hydroxy-2-[(2S,3S,4R,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxolan-2-yl]ethyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 69116476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).