[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate

C26H42O10 — CID 146168300

IUPAC[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[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/C26H42O10/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-17H,13H2,1-12H3/t14-,15-,16+,17-/m1/s1
InChIKeyKQSNDXDKHNSDHK-WCXIOVBPSA-N
MW514.61 g/mol
LogP3.37
Rot. Bonds5

About [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 146168300) has the molecular formula C26H42O10 and a molecular weight of 514.61 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID146168300
Molecular FormulaC26H42O10
Molecular Weight514.61 g/mol
Exact Mass514.28
IUPAC Name[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1OC(=O)[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/C26H42O10/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-17H,13H2,1-12H3/t14-,15-,16+,17-/m1/s1
InChIKeyKQSNDXDKHNSDHK-WCXIOVBPSA-N
XLogP3.37
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.61
LogP ≤ 53.37
H-Bond Donors ≤ 50
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,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate (CID 146168300) is [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1OC(=O)[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,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is KQSNDXDKHNSDHK-WCXIOVBPSA-N. The full InChI is InChI=1S/C26H42O10/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-17H,13H2,1-12H3/t14-,15-,16+,17-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 514.61 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-oxooxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 146168300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).