(2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde

C9H14O4 — CID 71499781

IUPAC(2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C=O
InChIInChI=1S/C9H14O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h4-8,11H,1H2,2-3H3/t6-,7-,8+/m0/s1
InChIKeyKOJQWLNDUMDSOW-BIIVOSGPSA-N
MW186.21 g/mol
LogP0.25
Rot. Bonds3

About (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde

(2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde (PubChem CID 71499781) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde.

Molecular Properties

Compound Name(2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
PubChem CID71499781
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Name(2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C=O
InChIInChI=1S/C9H14O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h4-8,11H,1H2,2-3H3/t6-,7-,8+/m0/s1
InChIKeyKOJQWLNDUMDSOW-BIIVOSGPSA-N
XLogP0.25
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde?
The IUPAC name of (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde (CID 71499781) is (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde.
What is the SMILES notation for (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde?
The canonical SMILES for (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde is C=C[C@@H]1OC(C)(C)O[C@@H]1[C@@H](O)C=O.
What is the InChIKey of (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde?
The InChIKey is KOJQWLNDUMDSOW-BIIVOSGPSA-N. The full InChI is InChI=1S/C9H14O4/c1-4-7-8(6(11)5-10)13-9(2,3)12-7/h4-8,11H,1H2,2-3H3/t6-,7-,8+/m0/s1.
What are the key properties of (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde?
(2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde has a molecular weight of 186.21 g/mol, XLogP of 0.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxyacetaldehyde is sourced from PubChem (CID 71499781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).