dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate

C12H20O5 — CID 101361855

IUPACdimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate
SMILESCC[C@@H]1OC[C@H](C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-5-9-12(10(13)15-3,11(14)16-4)6-8(2)7-17-9/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyUOMYWBDOOPTLFA-BDAKNGLRSA-N
MW244.29 g/mol
LogP1.15
Rot. Bonds3

About dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate

dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate (PubChem CID 101361855) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate
PubChem CID101361855
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Namedimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate
SMILESCC[C@@H]1OC[C@H](C)CC1(C(=O)OC)C(=O)OC
InChIInChI=1S/C12H20O5/c1-5-9-12(10(13)15-3,11(14)16-4)6-8(2)7-17-9/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyUOMYWBDOOPTLFA-BDAKNGLRSA-N
XLogP1.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 2-ethyl-5-methyloxepane-3,3-dicarboxylate
CID 101361863
dimethyl (2R,5R)-2-ethyl-5-phenyloxolane-3,3-dicarboxylate
CID 101377661
methyl 1-butanoyl-3-methylcyclobutane-1-carboxylate
CID 79560514
methyl 1-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methylcyclobutane-1-carboxylate
CID 174067211
methyl 2,5-dimethyl-1-(oxiran-2-ylmethyl)cyclohexane-1-carboxylate
CID 165443887
dimethyl 2-methylcyclobutane-1,1-dicarboxylate
CID 574749
dimethyl 2,3-diethyl-4-(iodomethyl)cyclopentane-1,1-dicarboxylate
CID 11440439
dimethyl (2S)-2-(butoxymethyl)-5-ethylsulfanyloxolane-3,3-dicarboxylate
CID 70899023
methyl 6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
CID 152691642
methyl 2-oxabicyclo[2.1.1]hexane-4-carboxylate
CID 155892487
dimethyl 2-ethenylcyclopropane-1,1-dicarboxylate
CID 10464992
dimethyl (3aR,6S,6aR)-6-(iodomethyl)-2,3,3a,5,6,6a-hexahydrocyclopenta[b]furan-4,4-dicarboxylate
CID 101176900

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate?
The IUPAC name of dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate (CID 101361855) is dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate.
What is the SMILES notation for dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate?
The canonical SMILES for dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate is CC[C@@H]1OC[C@H](C)CC1(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate?
The InChIKey is UOMYWBDOOPTLFA-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-9-12(10(13)15-3,11(14)16-4)6-8(2)7-17-9/h8-9H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate?
dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate has a molecular weight of 244.29 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,5R)-2-ethyl-5-methyloxane-3,3-dicarboxylate is sourced from PubChem (CID 101361855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).