ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate

C11H20O6 — CID 162368058

IUPACethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(O)[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H20O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7-8,12,14H,5-6H2,1-4H3/t7-,8-,11-/m0/s1
InChIKeyBHCHXRCKXIVVCN-LAEOZQHASA-N
MW248.27 g/mol
LogP-0.19
Rot. Bonds4

About ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate

ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate (PubChem CID 162368058) has the molecular formula C11H20O6 and a molecular weight of 248.27 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
PubChem CID162368058
Molecular FormulaC11H20O6
Molecular Weight248.27 g/mol
Exact Mass248.13
IUPAC Nameethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate
SMILESCCOC(=O)[C@@](C)(O)[C@@H](O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C11H20O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7-8,12,14H,5-6H2,1-4H3/t7-,8-,11-/m0/s1
InChIKeyBHCHXRCKXIVVCN-LAEOZQHASA-N
XLogP-0.19
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.27
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate with MolForge

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Related Compounds

ethyl (3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-hydroxypropanoate
CID 13477298
ethyl (3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691681
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 14691682
ethyl (3S)-2,2-difluoro-3-hydroxy-3-[(2S,4S)-2-methoxy-2-methyl-1,3-dioxolan-4-yl]propanoate
CID 162173427
2-chloro-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-methylpropanoic acid
CID 175078711
(1S)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethane-1,2-diol
CID 122451653
2-(2,2-dimethyl-1,3-dioxolan-4-yl)propyl 2,2-dimethylbutanoate
CID 71100977
ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-difluoro-3-pentoxypropanoate
CID 69136594
3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoro-3-hydroxypropanoic acid
CID 70971511
(1R)-2,2,2-trichloro-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanol
CID 59052003
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11186180
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxy-2-phenylpropanoate
CID 59008167

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate?
The IUPAC name of ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate (CID 162368058) is ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate.
What is the SMILES notation for ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate?
The canonical SMILES for ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate is CCOC(=O)[C@@](C)(O)[C@@H](O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate?
The InChIKey is BHCHXRCKXIVVCN-LAEOZQHASA-N. The full InChI is InChI=1S/C11H20O6/c1-5-15-9(13)11(4,14)8(12)7-6-16-10(2,3)17-7/h7-8,12,14H,5-6H2,1-4H3/t7-,8-,11-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate?
ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate has a molecular weight of 248.27 g/mol, XLogP of -0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3-dihydroxy-2-methylpropanoate is sourced from PubChem (CID 162368058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).