(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

C13H24O3 — CID 121338921

IUPAC(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CC
InChIInChI=1S/C13H24O3/c1-4-6-12-11(5-2)9(3)13(16-12)7-10(15)8-14/h4,9-15H,1,5-8H2,2-3H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeyUJLSZTHABDZTGW-RXGFPQBGSA-N
MW228.33 g/mol
LogP1.74
Rot. Bonds6

About (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol

(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (PubChem CID 121338921) has the molecular formula C13H24O3 and a molecular weight of 228.33 g/mol. Its IUPAC name is (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
PubChem CID121338921
Molecular FormulaC13H24O3
Molecular Weight228.33 g/mol
Exact Mass228.17
IUPAC Name(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol
SMILESC=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CC
InChIInChI=1S/C13H24O3/c1-4-6-12-11(5-2)9(3)13(16-12)7-10(15)8-14/h4,9-15H,1,5-8H2,2-3H3/t9-,10+,11-,12+,13-/m1/s1
InChIKeyUJLSZTHABDZTGW-RXGFPQBGSA-N
XLogP1.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
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 (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The IUPAC name of (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol (CID 121338921) is (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol.
What is the SMILES notation for (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The canonical SMILES for (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is C=CC[C@@H]1O[C@H](C[C@H](O)CO)[C@H](C)[C@H]1CC.
What is the InChIKey of (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
The InChIKey is UJLSZTHABDZTGW-RXGFPQBGSA-N. The full InChI is InChI=1S/C13H24O3/c1-4-6-12-11(5-2)9(3)13(16-12)7-10(15)8-14/h4,9-15H,1,5-8H2,2-3H3/t9-,10+,11-,12+,13-/m1/s1.
What are the key properties of (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol?
(2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol has a molecular weight of 228.33 g/mol, XLogP of 1.74, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2R,3R,4R,5S)-4-ethyl-3-methyl-5-prop-2-enyloxolan-2-yl]propane-1,2-diol is sourced from PubChem (CID 121338921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).