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

C12H20O6 — CID 140823786

IUPACtert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C12H20O6/c1-11(2,3)18-10(14)15-7-9-8(6-13)16-12(4,5)17-9/h6,8-9H,7H2,1-5H3/t8-,9-/m0/s1
InChIKeyHTKRPULRHWAQMD-IUCAKERBSA-N
MW260.29 g/mol
LogP1.66
Rot. Bonds3

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

tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate (PubChem CID 140823786) has the molecular formula C12H20O6 and a molecular weight of 260.29 g/mol. Its IUPAC name is tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate.

Molecular Properties

Compound Nametert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate
PubChem CID140823786
Molecular FormulaC12H20O6
Molecular Weight260.29 g/mol
Exact Mass260.13
IUPAC Nametert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate
SMILESCC(C)(C)OC(=O)OC[C@@H]1OC(C)(C)O[C@H]1C=O
InChIInChI=1S/C12H20O6/c1-11(2,3)18-10(14)15-7-9-8(6-13)16-12(4,5)17-9/h6,8-9H,7H2,1-5H3/t8-,9-/m0/s1
InChIKeyHTKRPULRHWAQMD-IUCAKERBSA-N
XLogP1.66
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate?
The IUPAC name of tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate (CID 140823786) is tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate.
What is the SMILES notation for tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate?
The canonical SMILES for tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate is CC(C)(C)OC(=O)OC[C@@H]1OC(C)(C)O[C@H]1C=O.
What is the InChIKey of tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate?
The InChIKey is HTKRPULRHWAQMD-IUCAKERBSA-N. The full InChI is InChI=1S/C12H20O6/c1-11(2,3)18-10(14)15-7-9-8(6-13)16-12(4,5)17-9/h6,8-9H,7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate?
tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate has a molecular weight of 260.29 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl carbonate is sourced from PubChem (CID 140823786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).