ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate

C12H20O5 — CID 14381482

IUPACethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H]([C@H](O)C(=O)OCC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-5-8(10(13)11(14)15-6-2)9-7-16-12(3,4)17-9/h5,8-10,13H,1,6-7H2,2-4H3/t8-,9+,10-/m0/s1
InChIKeyWHDIVLSRXFASIC-AEJSXWLSSA-N
MW244.29 g/mol
LogP0.86
Rot. Bonds5

About ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate

ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate (PubChem CID 14381482) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
PubChem CID14381482
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate
SMILESC=C[C@H]([C@H](O)C(=O)OCC)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-5-8(10(13)11(14)15-6-2)9-7-16-12(3,4)17-9/h5,8-10,13H,1,6-7H2,2-4H3/t8-,9+,10-/m0/s1
InChIKeyWHDIVLSRXFASIC-AEJSXWLSSA-N
XLogP0.86
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The IUPAC name of ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate (CID 14381482) is ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate.
What is the SMILES notation for ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The canonical SMILES for ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate is C=C[C@H]([C@H](O)C(=O)OCC)[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
The InChIKey is WHDIVLSRXFASIC-AEJSXWLSSA-N. The full InChI is InChI=1S/C12H20O5/c1-5-8(10(13)11(14)15-6-2)9-7-16-12(3,4)17-9/h5,8-10,13H,1,6-7H2,2-4H3/t8-,9+,10-/m0/s1.
What are the key properties of ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate?
ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate has a molecular weight of 244.29 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxypent-4-enoate is sourced from PubChem (CID 14381482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).