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

C21H36O9 — CID 100926788

IUPAC[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-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]1O
InChIInChI=1S/C21H36O9/c1-19(2,3)16(24)27-10-11-12(22)14(29-17(25)20(4,5)6)13(23)15(28-11)30-18(26)21(7,8)9/h11-15,22-23H,10H2,1-9H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyHISFKMUKMYDLPX-ZSAUSMIDSA-N
MW432.51 g/mol
LogP1.57
Rot. Bonds4

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

[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 100926788) has the molecular formula C21H36O9 and a molecular weight of 432.51 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID100926788
Molecular FormulaC21H36O9
Molecular Weight432.51 g/mol
Exact Mass432.24
IUPAC Name[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-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]1O
InChIInChI=1S/C21H36O9/c1-19(2,3)16(24)27-10-11-12(22)14(29-17(25)20(4,5)6)13(23)15(28-11)30-18(26)21(7,8)9/h11-15,22-23H,10H2,1-9H3/t11-,12-,13-,14+,15+/m1/s1
InChIKeyHISFKMUKMYDLPX-ZSAUSMIDSA-N
XLogP1.57
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R,6S)-3,4,6-tris(2,2-dimethylpropanoyloxy)-5-hydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 141155693
[(2R,3S,4R,5R,6R)-4-(2,2-dimethylpropanoyloxy)-3-hydroxy-6-methoxy-5-[(2,2,2-trichloroacetyl)amino]oxan-2-yl]methyl 2,2-dimethylpropanoate
CID 10767905
[(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,6R)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl] 2,2-dimethylpropanoate
CID 10992495
[(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
[(2S,3S,4R,5S)-5-(2,2-dimethylpropanoyloxy)-3,6-dihydroxy-4-phenylmethoxyoxan-2-yl]methyl 2,2-dimethylpropanoate
CID 154702130
[(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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate (CID 100926788) is [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-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]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is HISFKMUKMYDLPX-ZSAUSMIDSA-N. The full InChI is InChI=1S/C21H36O9/c1-19(2,3)16(24)27-10-11-12(22)14(29-17(25)20(4,5)6)13(23)15(28-11)30-18(26)21(7,8)9/h11-15,22-23H,10H2,1-9H3/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 432.51 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6S)-4,6-bis(2,2-dimethylpropanoyloxy)-3,5-dihydroxyoxan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 100926788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).