methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate

C9H16O6 — CID 58630827

IUPACmethyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](OC)O[C@]1(C)OC
InChIInChI=1S/C9H16O6/c1-8(14-4)9(11,7(10)13-3)5-6(12-2)15-8/h6,11H,5H2,1-4H3/t6-,8+,9+/m1/s1
InChIKeyQISLDYCDVJHPSK-YEPSODPASA-N
MW220.22 g/mol
LogP-0.35
Rot. Bonds3

About methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate

methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate (PubChem CID 58630827) has the molecular formula C9H16O6 and a molecular weight of 220.22 g/mol. Its IUPAC name is methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
PubChem CID58630827
Molecular FormulaC9H16O6
Molecular Weight220.22 g/mol
Exact Mass220.09
IUPAC Namemethyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
SMILESCOC(=O)[C@@]1(O)C[C@H](OC)O[C@]1(C)OC
InChIInChI=1S/C9H16O6/c1-8(14-4)9(11,7(10)13-3)5-6(12-2)15-8/h6,11H,5H2,1-4H3/t6-,8+,9+/m1/s1
InChIKeyQISLDYCDVJHPSK-YEPSODPASA-N
XLogP-0.35
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Aceric acid
CID 11636912
[(2R,3S,4R)-4-acetyl-4-hydroxy-3-methyl-5-oxooxolan-2-yl] acetate
CID 44377579
[(2R,3S,4S)-4-acetyl-4-hydroxy-3-methyl-5-oxooxolan-2-yl] acetate
CID 44377947
Alpha-D-Aceric Acid
CID 124222434
(2S,4S)-(2-tert-Butyl-4-methyl-5-oxo-[1,3]dioxolan-4-yl)-acetic acid
CID 13296187
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-hydroxybutanoate
CID 45103168
3-c-Carboxy-5-deoxyxylofuranose
CID 129850213
Methyl aceric acid dimer
CID 139090076
1,3-Dioxolan-4-one, 2-(1,1-dimethylethyl)-5-(1-hydroxy-1-methylethyl)-5-methyl-, (2S-trans)-
CID 550757
4-(1,3)Dioxolanone, 2-(1,1-dimethylethyl)-5-(1-hydroxypropyl)-5-methyl-
CID 550767
(4R,5S)-5-ethyl-2,2,5-trimethyl-1,3-dioxolane-4-carboxylic acid
CID 133669601
Methyl 3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate
CID 10900122

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate?
The IUPAC name of methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate (CID 58630827) is methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate is COC(=O)[C@@]1(O)C[C@H](OC)O[C@]1(C)OC.
What is the InChIKey of methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate?
The InChIKey is QISLDYCDVJHPSK-YEPSODPASA-N. The full InChI is InChI=1S/C9H16O6/c1-8(14-4)9(11,7(10)13-3)5-6(12-2)15-8/h6,11H,5H2,1-4H3/t6-,8+,9+/m1/s1.
What are the key properties of methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate?
methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate has a molecular weight of 220.22 g/mol, XLogP of -0.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R,5R)-3-hydroxy-2,5-dimethoxy-2-methyloxolane-3-carboxylate is sourced from PubChem (CID 58630827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).