methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate

C9H16O4 — CID 134862961

IUPACmethyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
SMILESCOC(=O)C1[C@H](C)CCOC1(C)O
InChIInChI=1S/C9H16O4/c1-6-4-5-13-9(2,11)7(6)8(10)12-3/h6-7,11H,4-5H2,1-3H3/t6-,7?,9?/m1/s1
InChIKeyAALPQWDLFLXVJT-SXJRXYEXSA-N
MW188.22 g/mol
LogP0.54
Rot. Bonds1

About methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate

methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate (PubChem CID 134862961) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
PubChem CID134862961
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
SMILESCOC(=O)C1[C@H](C)CCOC1(C)O
InChIInChI=1S/C9H16O4/c1-6-4-5-13-9(2,11)7(6)8(10)12-3/h6-7,11H,4-5H2,1-3H3/t6-,7?,9?/m1/s1
InChIKeyAALPQWDLFLXVJT-SXJRXYEXSA-N
XLogP0.54
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(Oxan-4-yl)butanoic acid
CID 22634047
2-Methyloxane-3-carboxylic acid
CID 60078993
Diethyl 4-ethyl-2,6-dihydroxy-2,6-bis(trifluoro-methyl)tetrahydro-2h-pyran-3,5-dicarboxylate
CID 13101526
ethyl (4-hydroxy-2,2-dimethyltetrahydro-2H-pyran-4-yl)acetate
CID 2861832
methyl (2R,3S,4R)-2,4-dimethyloxane-3-carboxylate
CID 14417467
3,5-Ethylidenedioxy-2,3-dimethylhexanoic acid
CID 129810106
(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
CID 131067436
tert-butyl (3R,4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate
CID 134861767
(2S,3R,4R)-2,4-dimethyl-3-(oxan-2-yloxy)hexanoic acid
CID 162397394
(2R,3R)-2-hydroxy-2-(trifluoromethyl)tetrahydropyran-3-carboxylic acid
CID 11264350
cis-2-Hydroxy-2-(trifluoromethyl)tetrahydropyran-3-carboxylic acid
CID 72775385
(2S,3S)-2-hydroxy-2-(trifluoromethyl)oxane-3-carboxylic acid
CID 133660986

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
The IUPAC name of methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate (CID 134862961) is methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
The canonical SMILES for methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate is COC(=O)C1[C@H](C)CCOC1(C)O.
What is the InChIKey of methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
The InChIKey is AALPQWDLFLXVJT-SXJRXYEXSA-N. The full InChI is InChI=1S/C9H16O4/c1-6-4-5-13-9(2,11)7(6)8(10)12-3/h6-7,11H,4-5H2,1-3H3/t6-,7?,9?/m1/s1.
What are the key properties of methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate?
methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-hydroxy-2,4-dimethyloxane-3-carboxylate is sourced from PubChem (CID 134862961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).