ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate

C14H24O5 — CID 59906174

IUPACethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)OC[C@@H]1C
InChIInChI=1S/C14H24O5/c1-5-16-12(15)6-10-9(2)7-17-13(10)11-8-18-14(3,4)19-11/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13-/m0/s1
InChIKeySXMPJSVVJWVEHB-KQXIARHKSA-N
MW272.34 g/mol
LogP1.74
Rot. Bonds4

About ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate

ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate (PubChem CID 59906174) has the molecular formula C14H24O5 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate
PubChem CID59906174
Molecular FormulaC14H24O5
Molecular Weight272.34 g/mol
Exact Mass272.16
IUPAC Nameethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)OC[C@@H]1C
InChIInChI=1S/C14H24O5/c1-5-16-12(15)6-10-9(2)7-17-13(10)11-8-18-14(3,4)19-11/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13-/m0/s1
InChIKeySXMPJSVVJWVEHB-KQXIARHKSA-N
XLogP1.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate with MolForge

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Related Compounds

1,2:5,6-di-O-isopropylidene-3-C-ethoxycarbonylmethyl-alpha-D-allofuranose
CID 22806636
Methyl 1,4-dioxaspiro[4.4]nonane-7-carboxylate
CID 239217
(5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10965229
(5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10986994
trans-ethyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-methylcyclopropane-1-carboxylate
CID 10846964
(5R)-5-butyl-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 10868459
(2R,3S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-oxaspiro[2.4]heptan-4-one
CID 11769794
ethyl (3R)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methylpentanoate
CID 59051769
dimethyl (3S)-3-((4S)-2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethylcyclopropane-1,1-dicarboxylate
CID 102316435
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)-3-ethyl-5-(propoxymethyl)tetrahydrofuran-2-one
CID 129756447
3-(2,4-Dimethyl-1,3-dioxolan-2-yl)-3-ethyl-5-(i-pentyloxymethyl)tetrahydrofuran-2-one
CID 129756787
Dimethyl {(1s,2s,3r,5r)-4,4-ethylenedioxy-6,8-dioxabicyclo[3.2.1]octane-2,3-diyl}diacetate
CID 129758235

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate?
The IUPAC name of ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate (CID 59906174) is ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate?
The canonical SMILES for ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate is CCOC(=O)C[C@@H]1[C@@H]([C@H]2COC(C)(C)O2)OC[C@@H]1C.
What is the InChIKey of ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate?
The InChIKey is SXMPJSVVJWVEHB-KQXIARHKSA-N. The full InChI is InChI=1S/C14H24O5/c1-5-16-12(15)6-10-9(2)7-17-13(10)11-8-18-14(3,4)19-11/h9-11,13H,5-8H2,1-4H3/t9-,10-,11+,13-/m0/s1.
What are the key properties of ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate?
ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate has a molecular weight of 272.34 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S,3S,4R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyloxolan-3-yl]acetate is sourced from PubChem (CID 59906174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).