[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate

C12H18O7 — CID 88813858

IUPAC[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1
InChIInChI=1S/C12H18O7/c1-2-3-9(15)19-10-8(14)6-16-11(10)12(7-13)17-4-5-18-12/h2,8,10-11,13-14H,1,3-7H2/t8-,10+,11-/m0/s1
InChIKeyONUNHPDUCUDPRM-GDPRMGEGSA-N
MW274.27 g/mol
LogP-1.03
Rot. Bonds5

About [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate

[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate (PubChem CID 88813858) has the molecular formula C12H18O7 and a molecular weight of 274.27 g/mol. Its IUPAC name is [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate.

Molecular Properties

Compound Name[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate
PubChem CID88813858
Molecular FormulaC12H18O7
Molecular Weight274.27 g/mol
Exact Mass274.11
IUPAC Name[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate
SMILESC=CCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1
InChIInChI=1S/C12H18O7/c1-2-3-9(15)19-10-8(14)6-16-11(10)12(7-13)17-4-5-18-12/h2,8,10-11,13-14H,1,3-7H2/t8-,10+,11-/m0/s1
InChIKeyONUNHPDUCUDPRM-GDPRMGEGSA-N
XLogP-1.03
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.27
LogP ≤ 5-1.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate?
The IUPAC name of [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate (CID 88813858) is [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate.
What is the SMILES notation for [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate?
The canonical SMILES for [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate is C=CCC(=O)O[C@@H]1[C@@H](O)CO[C@@H]1C1(CO)OCCO1.
What is the InChIKey of [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate?
The InChIKey is ONUNHPDUCUDPRM-GDPRMGEGSA-N. The full InChI is InChI=1S/C12H18O7/c1-2-3-9(15)19-10-8(14)6-16-11(10)12(7-13)17-4-5-18-12/h2,8,10-11,13-14H,1,3-7H2/t8-,10+,11-/m0/s1.
What are the key properties of [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate?
[(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate has a molecular weight of 274.27 g/mol, XLogP of -1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-4-hydroxy-2-[2-(hydroxymethyl)-1,3-dioxolan-2-yl]oxolan-3-yl] but-3-enoate is sourced from PubChem (CID 88813858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).