[(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate

C18H32O7 — CID 102282445

IUPAC[(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C18H32O7/c1-16(2,3)14(20)23-11(12(19)22-10)13(25-18(7,8)9)24-15(21)17(4,5)6/h11,13H,1-10H3/t11-,13+/m1/s1
InChIKeyWPKIQMIWNLLCIB-YPMHNXCESA-N
MW360.45 g/mol
LogP2.85
Rot. Bonds5

About [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate

[(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate (PubChem CID 102282445) has the molecular formula C18H32O7 and a molecular weight of 360.45 g/mol. Its IUPAC name is [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate
PubChem CID102282445
Molecular FormulaC18H32O7
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name[(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate
SMILESCOC(=O)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)OC(C)(C)C
InChIInChI=1S/C18H32O7/c1-16(2,3)14(20)23-11(12(19)22-10)13(25-18(7,8)9)24-15(21)17(4,5)6/h11,13H,1-10H3/t11-,13+/m1/s1
InChIKeyWPKIQMIWNLLCIB-YPMHNXCESA-N
XLogP2.85
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.85
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

2,3-bis(2,2-dimethylpropanoyloxy)-4-methoxy-4-oxobutanoic acid
CID 146161185
dimethyl (2R,3R)-2,3-bis[(2-methylpropan-2-yl)oxy]butanedioate
CID 14143488
1-[(2-methylpropan-2-yl)oxy]ethyl 2,2-dimethylpropanoate
CID 59371128
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
methyl (2R,3R)-2,3-bis(2,2-dimethylpropanoyloxy)-4-oxo-5-phenylsulfanylpentanoate
CID 101061027
methyl 2,3-dimethylbutanoate;methyl 2,2-dimethylpropanoate
CID 54322958
2-methyl-2-propan-2-yloxypropane;propan-2-yl 2,2-dimethylpropanoate;2,2,4-trimethylpentan-3-one
CID 160553098
dimethyl (2S,3R,4S,5R)-2,3,4,5-tetramethoxyhexanedioate
CID 59866878
methyl (2R,3R)-2-amino-3-[(2-methylpropan-2-yl)oxy]butanoate;hydrochloride
CID 53393715
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
methyl (2S)-2-amino-3-[[(R)-hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]propanoate
CID 58674394
[(1S)-1-chloroethyl] 2,2-dimethylpropanoate
CID 92939031

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate (CID 102282445) is [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate is COC(=O)[C@@H](OC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)OC(C)(C)C.
What is the InChIKey of [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate?
The InChIKey is WPKIQMIWNLLCIB-YPMHNXCESA-N. The full InChI is InChI=1S/C18H32O7/c1-16(2,3)14(20)23-11(12(19)22-10)13(25-18(7,8)9)24-15(21)17(4,5)6/h11,13H,1-10H3/t11-,13+/m1/s1.
What are the key properties of [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate?
[(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate has a molecular weight of 360.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-1-(2,2-dimethylpropanoyloxy)-3-methoxy-1-[(2-methylpropan-2-yl)oxy]-3-oxopropan-2-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 102282445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).