methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate

C12H20O6 — CID 102452517

IUPACmethyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O6/c1-7(11(14)15-5)10(17-8(2)13)9-6-16-12(3,4)18-9/h7,9-10H,6H2,1-5H3/t7-,9+,10-/m0/s1
InChIKeyZLKABBHFHRYGQK-SFGNSQDASA-N
MW260.29 g/mol
LogP0.88
Rot. Bonds4

About methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate

methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate (PubChem CID 102452517) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
PubChem CID102452517
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Namemethyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O6/c1-7(11(14)15-5)10(17-8(2)13)9-6-16-12(3,4)18-9/h7,9-10H,6H2,1-5H3/t7-,9+,10-/m0/s1
InChIKeyZLKABBHFHRYGQK-SFGNSQDASA-N
XLogP0.88
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

Lyngbyacarbonate
CID 10263319
3-Furoic acid, tetrahydro-2-oxo-5-(2-propynyloxymethyl)-, ethyl ester
CID 206635
(2R,3R)-ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoate
CID 42625044
(2R,3R)-ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methyl-3-(sulfooxy)propanoate
CID 59227130
Ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11788909
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
(2S,3R)-Ethyl 3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,3-dihydroxy-2-methylpropanoate
CID 52987879
ethyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2,2-dimethylpropanoate
CID 101582412
(3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloxetan-2-one
CID 396106
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoro-3-hydroxy-2-methylpropanoate
CID 42625046
(3R,4R)-3-fluoro-4-(methoxymethoxy)-5-(methoxymethoxymethyl)-3-methyloxolan-2-one
CID 57887619
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoate
CID 57887637

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate (CID 102452517) is methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate is COC(=O)[C@@H](C)[C@H](OC(C)=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
The InChIKey is ZLKABBHFHRYGQK-SFGNSQDASA-N. The full InChI is InChI=1S/C12H20O6/c1-7(11(14)15-5)10(17-8(2)13)9-6-16-12(3,4)18-9/h7,9-10H,6H2,1-5H3/t7-,9+,10-/m0/s1.
What are the key properties of methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate?
methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate has a molecular weight of 260.29 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate is sourced from PubChem (CID 102452517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).