(2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol

C9H16O3 — CID 132534597

IUPAC(2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@@H]1CC[C@@H](CO)O1
InChIInChI=1S/C9H16O3/c1-2-7(11)5-8-3-4-9(6-10)12-8/h2,7-11H,1,3-6H2/t7-,8+,9+/m1/s1
InChIKeyAIGFNCGWXQJZIU-VGMNWLOBSA-N
MW172.22 g/mol
LogP0.46
Rot. Bonds4

About (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol

(2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol (PubChem CID 132534597) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol
PubChem CID132534597
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name(2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol
SMILESC=C[C@@H](O)C[C@@H]1CC[C@@H](CO)O1
InChIInChI=1S/C9H16O3/c1-2-7(11)5-8-3-4-9(6-10)12-8/h2,7-11H,1,3-6H2/t7-,8+,9+/m1/s1
InChIKeyAIGFNCGWXQJZIU-VGMNWLOBSA-N
XLogP0.46
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Cobra-1
CID 9819996
(2s,3s,5s)-5-[(1s)-1-Hydroxydec-9-en-1-yl]-2-pentyltetrahydrofuran-3-ol
CID 11077855
(6s,7s,9r,10r)-6,9-Epoxynonadec-18-ene-7,10-diol
CID 11120550
5-(1-Hydroxy-9-decenyl)-2-pentyltetrahydro-3-furanol
CID 494498
[(2R,5R)-5-prop-2-enyloxolan-2-yl]methanol
CID 44248967
[(2S,5S)-5-prop-2-enyloxolan-2-yl]methanol
CID 131018773
(2S)-1-[(2R,5R)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol
CID 132534596
4,7-Anhydro-1,2,3-trideoxy-D-gluco-oct-1-enitol
CID 16082406
1-(Oxolan-2-yl)prop-2-en-1-ol
CID 82839719
Allyl-beta-galactofuranose
CID 140714337
(2S,3R,5S)-5-(3-hydroxypropyl)-2-prop-2-enyloxolan-3-ol
CID 167099168
(2R)-3-dec-9-enoxypropane-1,2-diol
CID 176452093

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol?
The IUPAC name of (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol (CID 132534597) is (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol.
What is the SMILES notation for (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol?
The canonical SMILES for (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol is C=C[C@@H](O)C[C@@H]1CC[C@@H](CO)O1.
What is the InChIKey of (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol?
The InChIKey is AIGFNCGWXQJZIU-VGMNWLOBSA-N. The full InChI is InChI=1S/C9H16O3/c1-2-7(11)5-8-3-4-9(6-10)12-8/h2,7-11H,1,3-6H2/t7-,8+,9+/m1/s1.
What are the key properties of (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol?
(2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol has a molecular weight of 172.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S,5S)-5-(hydroxymethyl)oxolan-2-yl]but-3-en-2-ol is sourced from PubChem (CID 132534597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).