(4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one

C8H12O4 — CID 118026916

IUPAC(4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one
SMILESC/C=C/C[C@@H]1OC(=O)O[C@@H]1CO
InChIInChI=1S/C8H12O4/c1-2-3-4-6-7(5-9)12-8(10)11-6/h2-3,6-7,9H,4-5H2,1H3/b3-2+/t6-,7+/m0/s1
InChIKeyHUHRVGRTTDNFBI-AJFYLEMGSA-N
MW172.18 g/mol
LogP0.85
Rot. Bonds3

About (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one

(4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one (PubChem CID 118026916) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one.

Molecular Properties

Compound Name(4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one
PubChem CID118026916
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one
SMILESC/C=C/C[C@@H]1OC(=O)O[C@@H]1CO
InChIInChI=1S/C8H12O4/c1-2-3-4-6-7(5-9)12-8(10)11-6/h2-3,6-7,9H,4-5H2,1H3/b3-2+/t6-,7+/m0/s1
InChIKeyHUHRVGRTTDNFBI-AJFYLEMGSA-N
XLogP0.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one?
The IUPAC name of (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one (CID 118026916) is (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one.
What is the SMILES notation for (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one?
The canonical SMILES for (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one is C/C=C/C[C@@H]1OC(=O)O[C@@H]1CO.
What is the InChIKey of (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one?
The InChIKey is HUHRVGRTTDNFBI-AJFYLEMGSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-3-4-6-7(5-9)12-8(10)11-6/h2-3,6-7,9H,4-5H2,1H3/b3-2+/t6-,7+/m0/s1.
What are the key properties of (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one?
(4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one has a molecular weight of 172.18 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-[(E)-but-2-enyl]-5-(hydroxymethyl)-1,3-dioxolan-2-one is sourced from PubChem (CID 118026916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).