(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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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).