5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one

C14H22O4 — CID 58077664

IUPAC5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one
SMILESC=C1C[C@H](CCCO)O[C@H]1CCC1CCC(=O)O1
InChIInChI=1S/C14H22O4/c1-10-9-12(3-2-8-15)17-13(10)6-4-11-5-7-14(16)18-11/h11-13,15H,1-9H2/t11?,12-,13-/m0/s1
InChIKeyLUFYCJIOWVBPLJ-SPOOISQMSA-N
MW254.33 g/mol
LogP1.96
Rot. Bonds6

About 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one

5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one (PubChem CID 58077664) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one.

Molecular Properties

Compound Name5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one
PubChem CID58077664
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Name5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one
SMILESC=C1C[C@H](CCCO)O[C@H]1CCC1CCC(=O)O1
InChIInChI=1S/C14H22O4/c1-10-9-12(3-2-8-15)17-13(10)6-4-11-5-7-14(16)18-11/h11-13,15H,1-9H2/t11?,12-,13-/m0/s1
InChIKeyLUFYCJIOWVBPLJ-SPOOISQMSA-N
XLogP1.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?
The IUPAC name of 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one (CID 58077664) is 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one.
What is the SMILES notation for 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?
The canonical SMILES for 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one is C=C1C[C@H](CCCO)O[C@H]1CCC1CCC(=O)O1.
What is the InChIKey of 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?
The InChIKey is LUFYCJIOWVBPLJ-SPOOISQMSA-N. The full InChI is InChI=1S/C14H22O4/c1-10-9-12(3-2-8-15)17-13(10)6-4-11-5-7-14(16)18-11/h11-13,15H,1-9H2/t11?,12-,13-/m0/s1.
What are the key properties of 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one?
5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one has a molecular weight of 254.33 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2S,5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]oxolan-2-one is sourced from PubChem (CID 58077664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).