2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

C13H22O5 — CID 59466597

IUPAC2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H](CCOC(=O)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)11(15)16-7-6-9-10(8-14)18-13(4,5)17-9/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyNWEAGKNRQRFVKC-VHSXEESVSA-N
MW258.31 g/mol
LogP1.68
Rot. Bonds4

About 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate

2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (PubChem CID 59466597) has the molecular formula C13H22O5 and a molecular weight of 258.31 g/mol. Its IUPAC name is 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
PubChem CID59466597
Molecular FormulaC13H22O5
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
SMILESCC1(C)O[C@@H](CCOC(=O)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C13H22O5/c1-12(2,3)11(15)16-7-6-9-10(8-14)18-13(4,5)17-9/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyNWEAGKNRQRFVKC-VHSXEESVSA-N
XLogP1.68
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 51.68
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

2-[(4S,5R)-5-(2,2-dimethylpropanoyloxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate;[(4R,5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 90990197
[(2S,3S)-3-formyloxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 10419913
(4S,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 14283028
2-[[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]acetic acid
CID 87267459
(5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 58750450
[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 10001749
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl 2,2-dimethylpropanoate
CID 14238831
ethyl (Z)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11142483
2-[(4S,5S)-5-[(Z,4R,5S)-1-[tert-butyl(dimethyl)silyl]oxy-5-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-2-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956836
2-[(4S,5R)-5-[(4R,5S)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 88956835
2-[(4S,5R)-5-[(4R,5R)-5-[tert-butyl(diphenyl)silyl]oxy-1-hydroxy-4-methylhex-2-ynyl]-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate
CID 58750338

Frequently Asked Questions

What is the IUPAC name of 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The IUPAC name of 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate (CID 59466597) is 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate.
What is the SMILES notation for 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The canonical SMILES for 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is CC1(C)O[C@@H](CCOC(=O)C(C)(C)C)[C@@H](C=O)O1.
What is the InChIKey of 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
The InChIKey is NWEAGKNRQRFVKC-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22O5/c1-12(2,3)11(15)16-7-6-9-10(8-14)18-13(4,5)17-9/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate?
2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate has a molecular weight of 258.31 g/mol, XLogP of 1.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 59466597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).