methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate

C9H16O4 — CID 134900732

IUPACmethyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@](C)(OC)O[C@H]1C
InChIInChI=1S/C9H16O4/c1-6-7(8(10)11-3)5-9(2,12-4)13-6/h6-7H,5H2,1-4H3/t6-,7-,9+/m0/s1
InChIKeyLKEPZVMCVJNXPA-ACLDMZEESA-N
MW188.22 g/mol
LogP0.95
Rot. Bonds2

About methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate

methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate (PubChem CID 134900732) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate
PubChem CID134900732
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Namemethyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate
SMILESCOC(=O)[C@H]1C[C@](C)(OC)O[C@H]1C
InChIInChI=1S/C9H16O4/c1-6-7(8(10)11-3)5-9(2,12-4)13-6/h6-7H,5H2,1-4H3/t6-,7-,9+/m0/s1
InChIKeyLKEPZVMCVJNXPA-ACLDMZEESA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Botryosphaerilactone B
CID 44605080
2-Ethoxycarbonyl-4-pentanolide
CID 13172871
Methyl 2,5-dimethyloxolane-3-carboxylate
CID 13765636
Ethyl 2-{1-[(ethoxycarbonyl)oxy]ethyl}pentanoate
CID 243791
methyl (2S,3S)-3-acetyloxy-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropanoate
CID 102452517
3-Ethyl-5-methyl-2-oxo-tetrahydro-furan-3-carboxylic acid ethyl ester
CID 129659234
(2-Ethyl-2-methyl-1,3 dioxolan-4-yl) methyl hexanoate
CID 154573569
5-Ethoxy-3-(methoxymethyl)-5-methyloxolan-2-one
CID 162400111
Botryosphaerilactone D
CID 170988728
Botryosphaerilactone E
CID 170988729
Furan-3-carboxylic acid, tetrahydro-2-methoxy-2,4-dimethyl-5-oxo-, methyl ester
CID 567155
Methyl 2-(3-methyl-5-oxooxolan-2-yl)acetate
CID 14472846

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate?
The IUPAC name of methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate (CID 134900732) is methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate.
What is the SMILES notation for methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate?
The canonical SMILES for methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate is COC(=O)[C@H]1C[C@](C)(OC)O[C@H]1C.
What is the InChIKey of methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate?
The InChIKey is LKEPZVMCVJNXPA-ACLDMZEESA-N. The full InChI is InChI=1S/C9H16O4/c1-6-7(8(10)11-3)5-9(2,12-4)13-6/h6-7H,5H2,1-4H3/t6-,7-,9+/m0/s1.
What are the key properties of methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate?
methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,5R)-5-methoxy-2,5-dimethyloxolane-3-carboxylate is sourced from PubChem (CID 134900732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).