methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate

C12H20O7 — CID 25208485

IUPACmethyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)OC(C)(C)C
InChIInChI=1S/C12H20O7/c1-7(13)17-9(10(15)16-6)11(18-8(2)14)19-12(3,4)5/h9,11H,1-6H3/t9-,11-/m0/s1
InChIKeyVPSFMADHNPXGGA-ONGXEEELSA-N
MW276.29 g/mol
LogP0.80
Rot. Bonds5

About methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate

methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate (PubChem CID 25208485) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate
PubChem CID25208485
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Namemethyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate
SMILESCOC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)OC(C)(C)C
InChIInChI=1S/C12H20O7/c1-7(13)17-9(10(15)16-6)11(18-8(2)14)19-12(3,4)5/h9,11H,1-6H3/t9-,11-/m0/s1
InChIKeyVPSFMADHNPXGGA-ONGXEEELSA-N
XLogP0.80
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(1-ethoxyethoxy)propanoate
CID 552079
Ethyl 2,3,3-triethoxypropanoate
CID 85871046
Methyl 2,2,3,3-tetramethoxypropanoate
CID 269987
Tert-butyl 2,2-dimethoxyacetate
CID 356547
Diethyl 2-[(1'-Ethoxy)Ethoxy]Succinate
CID 552076
ethyl (2S)-2-(1-ethoxyethoxy)propanoate
CID 13306595
Methyl 2-(1-ethoxyethoxy)propanoate
CID 13693187
Propanoic acid, 2-[(2-methoxyethoxy)methoxy]-, ethyl ester, (S)-
CID 11095762
methyl (2R,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11333772
methyl (2S,5R,6R)-5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 11481709
Diethyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]propanedioate
CID 71545959
Methyl 5,6-dimethoxy-5,6-dimethyl-1,4-dioxane-2-carboxylate
CID 72805557

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate?
The IUPAC name of methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate (CID 25208485) is methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate.
What is the SMILES notation for methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate?
The canonical SMILES for methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate is COC(=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)OC(C)(C)C.
What is the InChIKey of methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate?
The InChIKey is VPSFMADHNPXGGA-ONGXEEELSA-N. The full InChI is InChI=1S/C12H20O7/c1-7(13)17-9(10(15)16-6)11(18-8(2)14)19-12(3,4)5/h9,11H,1-6H3/t9-,11-/m0/s1.
What are the key properties of methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate?
methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate has a molecular weight of 276.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-2,3-diacetyloxy-3-[(2-methylpropan-2-yl)oxy]propanoate is sourced from PubChem (CID 25208485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).