ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate

C8H12O4 — CID 15830843

IUPACethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](C)CC1=O
InChIInChI=1S/C8H12O4/c1-3-11-8(10)7-6(9)4-5(2)12-7/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyPYXDSRFDPGAIAT-VDTYLAMSSA-N
MW172.18 g/mol
LogP0.30
Rot. Bonds2

About ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate

ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate (PubChem CID 15830843) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
PubChem CID15830843
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Nameethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1O[C@H](C)CC1=O
InChIInChI=1S/C8H12O4/c1-3-11-8(10)7-6(9)4-5(2)12-7/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1
InChIKeyPYXDSRFDPGAIAT-VDTYLAMSSA-N
XLogP0.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (5R)-3-oxo-5-phenyloxolane-2-carboxylate
CID 15310447
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
ethyl 5-(4-methoxybutoxymethyl)-3-oxooxolane-2-carboxylate
CID 134313212
ethyl (4R)-4-methyloxetane-2-carboxylate
CID 178051520
diethyl (2S,3S)-oxirane-2,3-dicarboxylate
CID 7021072
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036
cis-diethyl (1S,2R)-4-oxocyclopentane-1,2-dicarboxylate
CID 26967535
ethyl (2R,3R)-2-methyl-5-oxooxolane-3-carboxylate
CID 101339914
ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
trans-ethyl (1R,4R)-4-methyl-2-oxocyclohexane-1-carboxylate
CID 854154

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate?
The IUPAC name of ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate (CID 15830843) is ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate is CCOC(=O)[C@H]1O[C@H](C)CC1=O.
What is the InChIKey of ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate?
The InChIKey is PYXDSRFDPGAIAT-VDTYLAMSSA-N. The full InChI is InChI=1S/C8H12O4/c1-3-11-8(10)7-6(9)4-5(2)12-7/h5,7H,3-4H2,1-2H3/t5-,7+/m1/s1.
What are the key properties of ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate?
ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate has a molecular weight of 172.18 g/mol, XLogP of 0.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,5R)-5-methyl-3-oxooxolane-2-carboxylate is sourced from PubChem (CID 15830843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).