ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate

C10H16O5 — CID 24865490

IUPACethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O5/c1-5-13-8(12)10(4)7(6-11)14-9(2,3)15-10/h6-7H,5H2,1-4H3/t7-,10+/m1/s1
InChIKeyGPGMRQMEHKBMTQ-XCBNKYQSSA-N
MW216.23 g/mol
LogP0.66
Rot. Bonds3

About ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate

ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (PubChem CID 24865490) has the molecular formula C10H16O5 and a molecular weight of 216.23 g/mol. Its IUPAC name is ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
PubChem CID24865490
Molecular FormulaC10H16O5
Molecular Weight216.23 g/mol
Exact Mass216.10
IUPAC Nameethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C10H16O5/c1-5-13-8(12)10(4)7(6-11)14-9(2,3)15-10/h6-7H,5H2,1-4H3/t7-,10+/m1/s1
InChIKeyGPGMRQMEHKBMTQ-XCBNKYQSSA-N
XLogP0.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
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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Related Compounds

(2R,3R)-Dimethyl-2,3-O-isopropylidene tartrate
CID 688155
4,5-Dimethyl (4S,5S)-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 688156
(4R,5R)-Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 774789
Diethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 615621
4,5-Diethyl 2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 67805693
Dimethyl 2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
CID 318276
diethyl (4R,5R)-2-ethoxy-2-ethyl-1,3-dioxolane-4,5-dicarboxylate
CID 14640162
dipropan-2-yl (4R,5R)-2-methoxy-2-methyl-1,3-dioxolane-4,5-dicarboxylate
CID 14972312
diethyl (4R,5R)-2-oxo-1,3-dioxolane-4,5-dicarboxylate
CID 11138992
methyl (4R,5R)-5-formyl-2,2-dimethyl-1,3-dioxolane-4-carboxylate
CID 11194788
ethyl (4R,5S)-2,2,5-trimethyl-1,3-dioxolane-4-carboxylate
CID 13659538
(R)-2-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)acetaldehyde
CID 24864236

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The IUPAC name of ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate (CID 24865490) is ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate.
What is the SMILES notation for ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The canonical SMILES for ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is CCOC(=O)[C@@]1(C)OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
The InChIKey is GPGMRQMEHKBMTQ-XCBNKYQSSA-N. The full InChI is InChI=1S/C10H16O5/c1-5-13-8(12)10(4)7(6-11)14-9(2,3)15-10/h6-7H,5H2,1-4H3/t7-,10+/m1/s1.
What are the key properties of ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate?
ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate has a molecular weight of 216.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,5S)-5-formyl-2,2,4-trimethyl-1,3-dioxolane-4-carboxylate is sourced from PubChem (CID 24865490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).