(3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one

C12H20O3 — CID 10608598

IUPAC(3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one
SMILESC=C[C@H]1[C@@H]([C@H](O)CCCC)OC(=O)[C@H]1C
InChIInChI=1S/C12H20O3/c1-4-6-7-10(13)11-9(5-2)8(3)12(14)15-11/h5,8-11,13H,2,4,6-7H2,1,3H3/t8-,9+,10+,11-/m0/s1
InChIKeyBUTKFGJEHAWVNW-ZDCRXTMVSA-N
MW212.29 g/mol
LogP1.90
Rot. Bonds5

About (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one

(3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one (PubChem CID 10608598) has the molecular formula C12H20O3 and a molecular weight of 212.29 g/mol. Its IUPAC name is (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one.

Molecular Properties

Compound Name(3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one
PubChem CID10608598
Molecular FormulaC12H20O3
Molecular Weight212.29 g/mol
Exact Mass212.14
IUPAC Name(3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one
SMILESC=C[C@H]1[C@@H]([C@H](O)CCCC)OC(=O)[C@H]1C
InChIInChI=1S/C12H20O3/c1-4-6-7-10(13)11-9(5-2)8(3)12(14)15-11/h5,8-11,13H,2,4,6-7H2,1,3H3/t8-,9+,10+,11-/m0/s1
InChIKeyBUTKFGJEHAWVNW-ZDCRXTMVSA-N
XLogP1.90
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.90
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

Oropheolide
CID 44606075
Rubrenolide
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(3R,5S)-5-(hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
CID 9977730
Communiol H
CID 11435791
Saccopetrina
CID 49864286
(3R,5S)-5-(hydroxymethyl)-3-octadec-17-en-9-ynyloxolan-2-one
CID 54589746
Mupirocin H
CID 53465503
5-(Hydroxymethyl)-3-icos-19-en-11-ynyloxolan-2-one
CID 85080979
5-Dec-9-enyl-3-(2-hydroxy-3-methoxypropyl)oxolan-2-one
CID 162891340
(2S)-5-[(S)-hydroxy-[(2S)-4-methylidene-5-oxooxolan-2-yl]methyl]-2-propan-2-ylhex-5-enoic acid
CID 162991788
(3R,4R,5S)-3-dodec-11-enyl-4-hydroxy-5-methyloxolan-2-one
CID 163010343
(3R,5R)-5-[(1S)-1-hydroxy-2-[(1S)-4-methylcyclohex-3-en-1-yl]prop-2-enyl]-3-methyloxolan-2-one
CID 172450569

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one?
The IUPAC name of (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one (CID 10608598) is (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one.
What is the SMILES notation for (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one?
The canonical SMILES for (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one is C=C[C@H]1[C@@H]([C@H](O)CCCC)OC(=O)[C@H]1C.
What is the InChIKey of (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one?
The InChIKey is BUTKFGJEHAWVNW-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H20O3/c1-4-6-7-10(13)11-9(5-2)8(3)12(14)15-11/h5,8-11,13H,2,4,6-7H2,1,3H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one?
(3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one has a molecular weight of 212.29 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-4-ethenyl-5-[(1R)-1-hydroxypentyl]-3-methyloxolan-2-one is sourced from PubChem (CID 10608598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).