(3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one

C11H18O3 — CID 170989225

IUPAC(3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one
SMILESC=CCC[C@H]1C[C@H]([C@@H](O)CC)C(=O)O1
InChIInChI=1S/C11H18O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,8-10,12H,1,4-7H2,2H3/t8-,9+,10-/m0/s1
InChIKeyYVBGDPOBBTZGPQ-AEJSXWLSSA-N
MW198.26 g/mol
LogP1.66
Rot. Bonds5

About (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one

(3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one (PubChem CID 170989225) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one
PubChem CID170989225
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one
SMILESC=CCC[C@H]1C[C@H]([C@@H](O)CC)C(=O)O1
InChIInChI=1S/C11H18O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,8-10,12H,1,4-7H2,2H3/t8-,9+,10-/m0/s1
InChIKeyYVBGDPOBBTZGPQ-AEJSXWLSSA-N
XLogP1.66
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3S-hydroxy-4R-methyl-2S-(n-eicos-11'-yn-19'-enyl)butanolide
CID 6712596
amphiasterin B1
CID 44418803
Megislactone
CID 11730500
(3S,4S,5S)-3-[(Z)-hexadec-7-enyl]-4-hydroxy-5-methyloxolan-2-one
CID 44404760
amphiasterin B2
CID 44418801
(3R,4R,5S)-3-[(11E)-hexadeca-11,15-dien-7,9-diynyl]-4-hydroxy-5-methyloxolan-2-one
CID 11056552
(3R)-3-[(2S,5R)-5-ethenyl-5-methyloxolan-2-yl]butanoic acid
CID 162966177
3-Hexadec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 73407425
5-(3E-Pentenyl)tetrahydro-2-oxo-3-furancarboxylic acid
CID 131751117
(4R,5R)-4-ethenyl-5-nonyloxolan-2-one
CID 102462794
5-(but-3-en-1-yl)-3-propyldihydrofuran-2(3H)-one
CID 139586521
3-Dodec-7-enyl-4-hydroxy-5-methyloxolan-2-one
CID 162846785

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one?
The IUPAC name of (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one (CID 170989225) is (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one.
What is the SMILES notation for (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one?
The canonical SMILES for (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one is C=CCC[C@H]1C[C@H]([C@@H](O)CC)C(=O)O1.
What is the InChIKey of (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one?
The InChIKey is YVBGDPOBBTZGPQ-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H18O3/c1-3-5-6-8-7-9(10(12)4-2)11(13)14-8/h3,8-10,12H,1,4-7H2,2H3/t8-,9+,10-/m0/s1.
What are the key properties of (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one?
(3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one has a molecular weight of 198.26 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-but-3-enyl-3-[(1S)-1-hydroxypropyl]oxolan-2-one is sourced from PubChem (CID 170989225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).