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

C26H44O10 — CID 141155693

IUPAC[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](O)[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)32-13-14-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)15(27)18(33-14)36-22(31)26(10,11)12/h14-18,27H,13H2,1-12H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyYRAOZWJWFGPUKX-ZKXLYKBJSA-N
MW516.63 g/mol
LogP3.17
Rot. Bonds5

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

[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 141155693) has the molecular formula C26H44O10 and a molecular weight of 516.63 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID141155693
Molecular FormulaC26H44O10
Molecular Weight516.63 g/mol
Exact Mass516.29
IUPAC Name[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](O)[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)32-13-14-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)15(27)18(33-14)36-22(31)26(10,11)12/h14-18,27H,13H2,1-12H3/t14-,15-,16-,17-,18+/m1/s1
InChIKeyYRAOZWJWFGPUKX-ZKXLYKBJSA-N
XLogP3.17
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
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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Related Compounds

[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 100926788
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-sulfanyloxan-2-yl]methyl 2,2-dimethylpropanoate
CID 15361654
[(2S,3S,4R,5R,6S)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 124823713
[(3R,6R)-6-amino-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 134974286
[(2R,3S,4S,5R,6S)-3,4-diacetyloxy-5-(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180901
[(2R,3S,4S,5R,6S)-3-acetyloxy-4,5-bis(2,2-dimethylpropanoyloxy)-6-methoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 101180904
[(2R,3R,4S,5R,6R)-6-chloro-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 118619513
[(2R,3R,4S,5R,6S)-6-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxy-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 102332761
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrakis[(2-amino-2-methylpropanoyl)oxy]oxan-2-yl]methyl 2-amino-2-methylpropanoate
CID 10677799
[(2R,3R,4S,5R,6S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-[2-[(2S,3R,4S,5R,6R)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]sulfanylethylsulfanyl]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 11274763
[6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 3989370
[(2S,3R,4R,5S,6R)-6-(2,2-dimethylpropanoylamino)-3,4,5-tris(2,2-dimethylpropanoyloxy)oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 7154815

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 141155693) is [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC[C@H]1O[C@@H](OC(=O)C(C)(C)C)[C@H](O)[C@@H](OC(=O)C(C)(C)C)[C@@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is YRAOZWJWFGPUKX-ZKXLYKBJSA-N. The full InChI is InChI=1S/C26H44O10/c1-23(2,3)19(28)32-13-14-16(34-20(29)24(4,5)6)17(35-21(30)25(7,8)9)15(27)18(33-14)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,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 516.63 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 141155693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).