[(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate

C13H22O4 — CID 154715742

IUPAC[(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@@H]1O[C@@H](CO)C[C@@H]1C
InChIInChI=1S/C13H22O4/c1-4-5-6-12(16-10(3)15)13-9(2)7-11(8-14)17-13/h4,9,11-14H,1,5-8H2,2-3H3/t9-,11+,12+,13+/m0/s1
InChIKeyHHCNYAHGVSRHTB-WKSBVSIWSA-N
MW242.31 g/mol
LogP1.67
Rot. Bonds6

About [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate

[(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate (PubChem CID 154715742) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate.

Molecular Properties

Compound Name[(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate
PubChem CID154715742
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Name[(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate
SMILESC=CCC[C@@H](OC(C)=O)[C@@H]1O[C@@H](CO)C[C@@H]1C
InChIInChI=1S/C13H22O4/c1-4-5-6-12(16-10(3)15)13-9(2)7-11(8-14)17-13/h4,9,11-14H,1,5-8H2,2-3H3/t9-,11+,12+,13+/m0/s1
InChIKeyHHCNYAHGVSRHTB-WKSBVSIWSA-N
XLogP1.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Communiol B
CID 10081960
(5R,7S,8S)-Communiol B
CID 11608199
5-Dec-9-enyl-3-(2-hydroxy-3-methoxypropyl)oxolan-2-one
CID 162891340
[(1R)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]pent-4-enyl] acetate
CID 11961399
[(5R,6R,7S)-6-hydroxy-7-methyldeca-1,9-dien-5-yl] acetate
CID 154718318
(2S)-3-[(2R,3R,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 68301973
(2S)-3-[(2R,3R,4S,5S)-3-methoxy-4-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
CID 89329031
[5-(1-Methoxyethyl)-4-methyl-2-prop-2-enyloxolan-3-yl] acetate
CID 118375033
(1S)-1-[(2S,5R)-5-[(2S)-pent-4-en-2-yl]oxolan-2-yl]but-3-en-1-ol
CID 121262806
(5-But-3-enyl-2-ethyloxolan-2-yl)methanol
CID 123182461
(5-Acetyloxy-4-hydroxy-3-methyl-6-prop-2-enyloxan-2-yl)methyl acetate
CID 123761797
(2S,5R)-5-(methoxymethyl)-2-(3-methylpent-4-en-2-yl)-4-propoxyoxolan-3-ol
CID 126599266

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate?
The IUPAC name of [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate (CID 154715742) is [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate.
What is the SMILES notation for [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate?
The canonical SMILES for [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate is C=CCC[C@@H](OC(C)=O)[C@@H]1O[C@@H](CO)C[C@@H]1C.
What is the InChIKey of [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate?
The InChIKey is HHCNYAHGVSRHTB-WKSBVSIWSA-N. The full InChI is InChI=1S/C13H22O4/c1-4-5-6-12(16-10(3)15)13-9(2)7-11(8-14)17-13/h4,9,11-14H,1,5-8H2,2-3H3/t9-,11+,12+,13+/m0/s1.
What are the key properties of [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate?
[(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate has a molecular weight of 242.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2R,3S,5R)-5-(hydroxymethyl)-3-methyloxolan-2-yl]pent-4-enyl] acetate is sourced from PubChem (CID 154715742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).