tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

C13H22O5 — CID 15614602

IUPACtert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyJEFQIIXBSQLRTF-VHSXEESVSA-N
MW258.31 g/mol
LogP1.83
Rot. Bonds3

About tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate

tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (PubChem CID 15614602) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
PubChem CID15614602
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Nametert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate
SMILESCC(C)(C)OC(=O)C[C@@H]1C[C@H](C=O)OC(C)(C)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyJEFQIIXBSQLRTF-VHSXEESVSA-N
XLogP1.83
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.83
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 tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate (CID 15614602) is tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is CC(C)(C)OC(=O)C[C@@H]1C[C@H](C=O)OC(C)(C)O1.
What is the InChIKey of tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
The InChIKey is JEFQIIXBSQLRTF-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)18-11(15)7-9-6-10(8-14)17-13(4,5)16-9/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate?
tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate has a molecular weight of 258.31 g/mol, XLogP of 1.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4S,6R)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetate is sourced from PubChem (CID 15614602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).