4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane

C14H22O8 — CID 143303573

IUPAC4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane
SMILESCC.COC(=O)CCC(=O)OCC(O)C1CC(=O)C(O)=C1O
InChIInChI=1S/C12H16O8.C2H6/c1-19-9(15)2-3-10(16)20-5-8(14)6-4-7(13)12(18)11(6)17;1-2/h6,8,14,17-18H,2-5H2,1H3;1-2H3
InChIKeyRJRTWEKNZGLMLN-UHFFFAOYSA-N
MW318.32 g/mol
LogP0.79
Rot. Bonds6

About 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane

4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane (PubChem CID 143303573) has the molecular formula C14H22O8 and a molecular weight of 318.32 g/mol. Its IUPAC name is 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane.

Molecular Properties

Compound Name4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane
PubChem CID143303573
Molecular FormulaC14H22O8
Molecular Weight318.32 g/mol
Exact Mass318.13
IUPAC Name4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane
SMILESCC.COC(=O)CCC(=O)OCC(O)C1CC(=O)C(O)=C1O
InChIInChI=1S/C12H16O8.C2H6/c1-19-9(15)2-3-10(16)20-5-8(14)6-4-7(13)12(18)11(6)17;1-2/h6,8,14,17-18H,2-5H2,1H3;1-2H3
InChIKeyRJRTWEKNZGLMLN-UHFFFAOYSA-N
XLogP0.79
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.32
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane with MolForge

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Related Compounds

ethane;4-O-[2-hydroxy-2-(3-hydroxy-4-oxocyclopent-2-en-1-yl)ethyl] 1-O-methyl butanedioate
CID 143126931
8-O-[(2R)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] 1-O-methyl octanedioate
CID 177394903
[2-(3,4-dihydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] butanoate
CID 54751650
bis[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] dodecanedioate
CID 54750751
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] hexanoate
CID 54728364
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] decanoate
CID 54720211
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] octadecanoate
CID 54725318
4-O-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 89001607
4-O-ethyl 1-O-methyl butanedioate
CID 522068
[(2S)-2-(4-hexadecanoyloxy-3-hydroxy-5-oxo-2H-furan-2-yl)-2-hydroxyethyl] hexadecanoate
CID 54675977
[(2S)-2-[(2R)-3,4-dihydroxy-5-oxo-2H-furan-2-yl]-2-hydroxyethyl] propanoate
CID 71656699
methyl (4R)-4-amino-4-cyclopropylbutanoate
CID 169118998

Frequently Asked Questions

What is the IUPAC name of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane?
The IUPAC name of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane (CID 143303573) is 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane.
What is the SMILES notation for 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane?
The canonical SMILES for 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane is CC.COC(=O)CCC(=O)OCC(O)C1CC(=O)C(O)=C1O.
What is the InChIKey of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane?
The InChIKey is RJRTWEKNZGLMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O8.C2H6/c1-19-9(15)2-3-10(16)20-5-8(14)6-4-7(13)12(18)11(6)17;1-2/h6,8,14,17-18H,2-5H2,1H3;1-2H3.
What are the key properties of 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane?
4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane has a molecular weight of 318.32 g/mol, XLogP of 0.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[2-(2,3-dihydroxy-4-oxocyclopent-2-en-1-yl)-2-hydroxyethyl] 1-O-methyl butanedioate;ethane is sourced from PubChem (CID 143303573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).