5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one

C9H14O5 — CID 10352808

IUPAC5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one
SMILESO=C1CC(CO)C(C/C=C(/O)CO)O1
InChIInChI=1S/C9H14O5/c10-4-6-3-9(13)14-8(6)2-1-7(12)5-11/h1,6,8,10-12H,2-5H2/b7-1+
InChIKeyKTVIKBKYFXNRKZ-LREOWRDNSA-N
MW202.21 g/mol
LogP-0.27
Rot. Bonds4

About 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one

5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one (PubChem CID 10352808) has the molecular formula C9H14O5 and a molecular weight of 202.21 g/mol. Its IUPAC name is 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one.

Molecular Properties

Compound Name5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one
PubChem CID10352808
Molecular FormulaC9H14O5
Molecular Weight202.21 g/mol
Exact Mass202.08
IUPAC Name5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one
SMILESO=C1CC(CO)C(C/C=C(/O)CO)O1
InChIInChI=1S/C9H14O5/c10-4-6-3-9(13)14-8(6)2-1-7(12)5-11/h1,6,8,10-12H,2-5H2/b7-1+
InChIKeyKTVIKBKYFXNRKZ-LREOWRDNSA-N
XLogP-0.27
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

(4S,5R)-4-(hydroxymethyl)-5-methyloxolan-2-one
CID 102211064
(4S,5R)-5-(hydroxymethyl)-4-methyloxolan-2-one
CID 10820549
(4R,5R)-4-methyl-5-(3-methylbut-2-enyl)oxolan-2-one
CID 13367846
(4S,5S)-5-(2-hydroxyethyl)-4-methyloxolan-2-one
CID 131131118
5-hydroxy-4-propyloxolan-2-one
CID 23531071
(4R,5R)-5-(hydroxymethyl)-4-phenyloxolan-2-one
CID 25179342
[(E,2Z)-2-[2-[(2R)-3-(hydroxymethyl)-5-oxooxolan-2-yl]ethylidene]-6-methyl-8-(2,6,6-trimethylcyclohexen-1-yl)oct-5-enyl] acetate
CID 44576066
(4R,5R)-5-(hydroxymethyl)-4-methoxyoxolan-2-one
CID 13330008
(4S,5S)-4-(2-hydroxyethyl)-5-phenyloxolan-2-one
CID 11424286
(3aS,5R,6R,6aR)-6-hydroxy-5-(hydroxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 132544569
cis-(3S,4R)-3,4-bis(hydroxymethyl)cyclopentan-1-one
CID 11389450
5-ethyl-4-(iodomethyl)oxolan-2-one
CID 102016789

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one?
The IUPAC name of 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one (CID 10352808) is 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one.
What is the SMILES notation for 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one?
The canonical SMILES for 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one is O=C1CC(CO)C(C/C=C(/O)CO)O1.
What is the InChIKey of 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one?
The InChIKey is KTVIKBKYFXNRKZ-LREOWRDNSA-N. The full InChI is InChI=1S/C9H14O5/c10-4-6-3-9(13)14-8(6)2-1-7(12)5-11/h1,6,8,10-12H,2-5H2/b7-1+.
What are the key properties of 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one?
5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one has a molecular weight of 202.21 g/mol, XLogP of -0.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3,4-dihydroxybut-2-enyl]-4-(hydroxymethyl)oxolan-2-one is sourced from PubChem (CID 10352808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).