[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate

C17H28O10 — CID 101414894

IUPAC[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate
SMILESCO[C@]1(C)OC[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@]1(C)OC
InChIInChI=1S/C17H28O10/c1-10(18)23-8-13(25-11(2)19)15(26-12(3)20)14-9-24-16(4,21-6)17(5,22-7)27-14/h13-15H,8-9H2,1-7H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyMTXHUMFRIDWCKX-WRQOLXDDSA-N
MW392.40 g/mol
LogP0.55
Rot. Bonds8

About [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate

[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate (PubChem CID 101414894) has the molecular formula C17H28O10 and a molecular weight of 392.40 g/mol. Its IUPAC name is [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate.

Molecular Properties

Compound Name[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate
PubChem CID101414894
Molecular FormulaC17H28O10
Molecular Weight392.40 g/mol
Exact Mass392.17
IUPAC Name[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate
SMILESCO[C@]1(C)OC[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@]1(C)OC
InChIInChI=1S/C17H28O10/c1-10(18)23-8-13(25-11(2)19)15(26-12(3)20)14-9-24-16(4,21-6)17(5,22-7)27-14/h13-15H,8-9H2,1-7H3/t13-,14-,15-,16-,17-/m1/s1
InChIKeyMTXHUMFRIDWCKX-WRQOLXDDSA-N
XLogP0.55
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 50.55
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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Related Compounds

[2-acetyloxy-1,2-bis(2,2-dimethyl-1,3-dioxolan-4-yl)ethyl] acetate
CID 538771
(1R)-1-[(2R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethane-1,2-diol
CID 135037817
methyl (2R,4R,6R)-2,4-diacetyloxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 15109769
methyl (2S,4S,5S)-4-acetyloxy-2-methoxy-5-[(1S,2S)-1,2,3-triacetyloxypropyl]oxolane-2-carboxylate
CID 101206024
methyl (2R,4S,5R,6R)-4,5-diacetyloxy-2-methoxy-6-[(1R,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 14104843
methyl (1S,3R,4S,5R,6S)-5-acetyloxy-4-methyl-3-[(1S,2R)-1,2,3-triacetyloxypropyl]-2,7-dioxabicyclo[4.1.0]heptane-1-carboxylate
CID 88860639
(1R)-1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]prop-2-yn-1-ol
CID 11322167
(R)-diethoxyphosphoryl-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]methanol
CID 102046630
methyl (2S,4R,5R,6R)-5-acetamido-2-methoxy-4-methyl-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 23240052
methyl (2S,4R,5R)-5-acetamido-4-acetyloxy-2-hydroxy-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
CID 130335613
[(2R,3R,4R)-2,3,4-triacetyloxy-4-[(2R)-5-oxooxolan-2-yl]butyl] acetate
CID 11474267
1-[(2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]ethanone
CID 11287407

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate?
The IUPAC name of [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate (CID 101414894) is [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate.
What is the SMILES notation for [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate?
The canonical SMILES for [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate is CO[C@]1(C)OC[C@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)O[C@@]1(C)OC.
What is the InChIKey of [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate?
The InChIKey is MTXHUMFRIDWCKX-WRQOLXDDSA-N. The full InChI is InChI=1S/C17H28O10/c1-10(18)23-8-13(25-11(2)19)15(26-12(3)20)14-9-24-16(4,21-6)17(5,22-7)27-14/h13-15H,8-9H2,1-7H3/t13-,14-,15-,16-,17-/m1/s1.
What are the key properties of [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate?
[(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate has a molecular weight of 392.40 g/mol, XLogP of 0.55, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2,3-diacetyloxy-3-[(2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxan-2-yl]propyl] acetate is sourced from PubChem (CID 101414894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).