[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate

C12H20O7 — CID 162648113

IUPAC[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate
SMILESCC[C@](O)(C(=O)OC/C(=C\CO)C(=O)OC)[C@@H](C)O
InChIInChI=1S/C12H20O7/c1-4-12(17,8(2)14)11(16)19-7-9(5-6-13)10(15)18-3/h5,8,13-14,17H,4,6-7H2,1-3H3/b9-5+/t8-,12-/m1/s1
InChIKeyQFBAQFWJRPENHZ-ZOUJZVOPSA-N
MW276.29 g/mol
LogP-0.86
Rot. Bonds7

About [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate

[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate (PubChem CID 162648113) has the molecular formula C12H20O7 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate.

Molecular Properties

Compound Name[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate
PubChem CID162648113
Molecular FormulaC12H20O7
Molecular Weight276.29 g/mol
Exact Mass276.12
IUPAC Name[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate
SMILESCC[C@](O)(C(=O)OC/C(=C\CO)C(=O)OC)[C@@H](C)O
InChIInChI=1S/C12H20O7/c1-4-12(17,8(2)14)11(16)19-7-9(5-6-13)10(15)18-3/h5,8,13-14,17H,4,6-7H2,1-3H3/b9-5+/t8-,12-/m1/s1
InChIKeyQFBAQFWJRPENHZ-ZOUJZVOPSA-N
XLogP-0.86
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate with MolForge

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Related Compounds

Propan-2-yl 3-hydroxy-2-(3-methylbut-2-enoxy)butanoate
CID 134857338
(E)-4-[(2S)-3-carboxy-2-hydroxypropanoyl]oxy-2-methylbut-2-enoic acid
CID 135034881
2-Hydroxy-2-isopropyl-3-{[(e)-2-methylbut-2-enoyl]oxy}butanoic acid
CID 172432315
(2s,3r)-2-Hydroxy-2-isopropyl-3-{[(e)-2-methylbut-2-enoyl]oxy}butanoic acid
CID 172432316
methyl (E)-but-2-enoate;methyl 2,3-dihydroxybutanoate
CID 54293894
[1-Hydroxy-2-(hydroxymethyl)butan-2-yl] 2-methylbut-2-enoate
CID 56991680
3-Hydroxy-2-methyl-2-(2-methylbut-2-enoyloxy)propanoic acid
CID 87181607
(3-Hydroxy-1-methoxy-2-methyl-1-oxopropan-2-yl) 2-methylbut-2-enoate
CID 123495134
2,3-Dihydroxypropanoyl 3-methylbut-2-enoate
CID 140968936
2,3-Dihydroxypropanoyl 2-ethylhex-2-enoate
CID 141004059
3-Methylbut-2-enoyl 2-hydroxy-2-(hydroxymethyl)-4,4-dimethylpentanoate
CID 141260257
2,3-Dihydroxypropanoyl 4-hydroxy-3-(hydroxymethyl)but-2-enoate
CID 141533190

Frequently Asked Questions

What is the IUPAC name of [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate?
The IUPAC name of [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate (CID 162648113) is [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate.
What is the SMILES notation for [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate?
The canonical SMILES for [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate is CC[C@](O)(C(=O)OC/C(=C\CO)C(=O)OC)[C@@H](C)O.
What is the InChIKey of [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate?
The InChIKey is QFBAQFWJRPENHZ-ZOUJZVOPSA-N. The full InChI is InChI=1S/C12H20O7/c1-4-12(17,8(2)14)11(16)19-7-9(5-6-13)10(15)18-3/h5,8,13-14,17H,4,6-7H2,1-3H3/b9-5+/t8-,12-/m1/s1.
What are the key properties of [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate?
[(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate has a molecular weight of 276.29 g/mol, XLogP of -0.86, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-hydroxy-2-methoxycarbonylbut-2-enyl] (2R,3R)-2-ethyl-2,3-dihydroxybutanoate is sourced from PubChem (CID 162648113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).