[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate

C18H28O5 — CID 134851702

IUPAC[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate
SMILESCCCC=CCC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C18H28O5/c1-3-4-5-6-7-8-14(21-13(2)19)15-9-10-16(22-15)17-11-12-18(20)23-17/h5-6,14-17H,3-4,7-12H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyKOMUOOFRWWEJTC-MWDXBVQZSA-N
MW324.42 g/mol
LogP3.31
Rot. Bonds8

About [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate

[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate (PubChem CID 134851702) has the molecular formula C18H28O5 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate
PubChem CID134851702
Molecular FormulaC18H28O5
Molecular Weight324.42 g/mol
Exact Mass324.19
IUPAC Name[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate
SMILESCCCC=CCC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H]2CCC(=O)O2)O1
InChIInChI=1S/C18H28O5/c1-3-4-5-6-7-8-14(21-13(2)19)15-9-10-16(22-15)17-11-12-18(20)23-17/h5-6,14-17H,3-4,7-12H2,1-2H3/t14-,15-,16+,17+/m0/s1
InChIKeyKOMUOOFRWWEJTC-MWDXBVQZSA-N
XLogP3.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate with MolForge

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Related Compounds

7-Decen-4-olide
CID 155887632
Tetrahydrofurfuryl oleate
CID 5354270
D-Glucitol, 1,4:3,6-dianhydro-, di-9-octadecenoate, (Z,Z)-
CID 6436335
5-(Palmitoleoyloxy)stearate
CID 126456523
5-(Oleoyloxy)stearate
CID 126456527
5-[(4Z,7Z,10Z,13Z,16Z)-1-hydroxynonadeca-4,7,10,13,16-pentaenyl]oxolan-2-one
CID 44390807
Tetrahydrofurfuryl 9-octadecenoate
CID 6278622
Oxolan-2-ylmethyl octadec-9-enoate
CID 95371
Oleyl 5-oleyloxyeicosanoate
CID 129728533
[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]tridec-4-enyl] acetate
CID 134939602
[(3S,3aR,6R,6aR)-6-[(Z)-octadec-9-enoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] (Z)-octadec-9-enoate
CID 20838659
D-Glucitol, 1,4:3,6-dianhydro-, di-(9Z)-9-octadecenoate
CID 73555160

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate?
The IUPAC name of [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate (CID 134851702) is [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate.
What is the SMILES notation for [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate?
The canonical SMILES for [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate is CCCC=CCC[C@H](OC(C)=O)[C@@H]1CC[C@H]([C@H]2CCC(=O)O2)O1.
What is the InChIKey of [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate?
The InChIKey is KOMUOOFRWWEJTC-MWDXBVQZSA-N. The full InChI is InChI=1S/C18H28O5/c1-3-4-5-6-7-8-14(21-13(2)19)15-9-10-16(22-15)17-11-12-18(20)23-17/h5-6,14-17H,3-4,7-12H2,1-2H3/t14-,15-,16+,17+/m0/s1.
What are the key properties of [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate?
[(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate has a molecular weight of 324.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(2S,5R)-5-[(2R)-5-oxooxolan-2-yl]oxolan-2-yl]oct-4-enyl] acetate is sourced from PubChem (CID 134851702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).