methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

C10H16O5 — CID 11435879

IUPACmethyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O5/c1-10(2)14-7(8(6-11)15-10)4-5-9(12)13-3/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyWVOTVAIYWUMTPZ-HTQZYQBOSA-N
MW216.23 g/mol
LogP0.66
Rot. Bonds4

About methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate

methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (PubChem CID 11435879) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
PubChem CID11435879
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Namemethyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
SMILESCOC(=O)CC[C@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O5/c1-10(2)14-7(8(6-11)15-10)4-5-9(12)13-3/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1
InChIKeyWVOTVAIYWUMTPZ-HTQZYQBOSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.23
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate (CID 11435879) is methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is COC(=O)CC[C@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
The InChIKey is WVOTVAIYWUMTPZ-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H16O5/c1-10(2)14-7(8(6-11)15-10)4-5-9(12)13-3/h6-8H,4-5H2,1-3H3/t7-,8-/m1/s1.
What are the key properties of methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate?
methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate has a molecular weight of 216.23 g/mol, XLogP of 0.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4R,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 11435879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).