[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate

C15H22O6 — CID 171123102

IUPAC[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCC(=O)OC1C=CC(O)C(C)O
InChIInChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5?,9-4+
InChIKeyWEDIEMBZPFJDNC-WDQBVCECSA-N
MW298.33 g/mol
LogP0.87
Rot. Bonds5

About [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate

[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate (PubChem CID 171123102) has the molecular formula C15H22O6 and a molecular weight of 298.33 g/mol. Its IUPAC name is [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
PubChem CID171123102
Molecular FormulaC15H22O6
Molecular Weight298.33 g/mol
Exact Mass298.14
IUPAC Name[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCC(=O)OC1C=CC(O)C(C)O
InChIInChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5?,9-4+
InChIKeyWEDIEMBZPFJDNC-WDQBVCECSA-N
XLogP0.87
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S,3R)-2-[(E,3S,4R)-3,4-dihydroxypent-1-enyl]-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate
CID 51693869
[(E,1R,4S,5S)-4,5-dihydroxy-1-[(2R)-5-oxo-2H-furan-2-yl]hex-2-enyl] (E)-2-methylbut-2-enoate
CID 98642788
methyl (E)-2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoate
CID 57482875
4-O-methyl 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
CID 90690513
(7-methylidene-1,2,3,5,6,8-hexahydropyrrolizin-1-yl) (Z)-2-methylbut-2-enoate
CID 101417632
(2-oxo-1,3-dioxolan-4-yl) 2-methylbut-2-enoate
CID 68583941
4-O-(1-ethoxyethyl) 1-O-(5-oxooxolan-2-yl) 2-methylbut-2-enedioate
CID 91533899
2-methyl-3-(5-oxooxolan-2-yl)prop-2-enoic acid
CID 66720876
[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 11325867
[2-(4,6-dimethyloct-6-en-2-yl)-6-oxooxan-3-yl] 8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 75696809
[(2S,3R)-2-[(E,2R,4R)-4,6-dimethyloct-6-en-2-yl]-6-oxooxan-3-yl] (2E,6R)-8-hydroxy-6-(hydroxymethyl)-4-methylocta-2,4-dienoate
CID 162985100
cyclopentyl (Z)-2-methylbut-2-enoate
CID 70402433

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate (CID 171123102) is [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CCC(=O)OC1C=CC(O)C(C)O.
What is the InChIKey of [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate?
The InChIKey is WEDIEMBZPFJDNC-WDQBVCECSA-N. The full InChI is InChI=1S/C15H22O6/c1-4-9(2)15(19)21-13-7-8-14(18)20-12(13)6-5-11(17)10(3)16/h4-6,10-13,16-17H,7-8H2,1-3H3/b6-5?,9-4+.
What are the key properties of [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate?
[2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate has a molecular weight of 298.33 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydroxypent-1-enyl)-6-oxooxan-3-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 171123102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).