[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate

C10H18O4 — CID 11052681

IUPAC[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC[C@@H]1OC(C)(C)O[C@@H]1COC(C)=O
InChIInChI=1S/C10H18O4/c1-5-8-9(6-12-7(2)11)14-10(3,4)13-8/h8-9H,5-6H2,1-4H3/t8-,9+/m0/s1
InChIKeyPAFJEILMGRSZGP-DTWKUNHWSA-N
MW202.25 g/mol
LogP1.48
Rot. Bonds3

About [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate

[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate (PubChem CID 11052681) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate.

Molecular Properties

Compound Name[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
PubChem CID11052681
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate
SMILESCC[C@@H]1OC(C)(C)O[C@@H]1COC(C)=O
InChIInChI=1S/C10H18O4/c1-5-8-9(6-12-7(2)11)14-10(3,4)13-8/h8-9H,5-6H2,1-4H3/t8-,9+/m0/s1
InChIKeyPAFJEILMGRSZGP-DTWKUNHWSA-N
XLogP1.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-O-[[(4R,5R)-5-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] 1-O-ethyl propanedioate
CID 100939783
[(4S)-2,2,5,5-tetramethyl-1,3-dioxolan-4-yl]methyl acetate
CID 14238819
[(3aR,4S,6R,6aR)-4-chloro-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 176521843
[(3aS,6R,6aS)-4-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 131705481
[(5S,6S,6aR)-2,2,6-trimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526271
[(5R,6S,6aR)-6-hydroxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl acetate
CID 58526273
[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 10609479
[(3aR,7S,7aR)-7-amino-6-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methyl acetate
CID 174154685
[(3aR,5R,6S,7S,7aR)-6,7-diacetyloxy-2,2-dimethyl-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-yl]methyl acetate
CID 102508097
(4S,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 10583365
[(3aR,4S,6R,6aR)-4-formamido-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
CID 11118764
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(4S,5R)-5-[(4S,5R)-2,2-dimethyl-5-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 59022340

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
The IUPAC name of [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate (CID 11052681) is [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate.
What is the SMILES notation for [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
The canonical SMILES for [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate is CC[C@@H]1OC(C)(C)O[C@@H]1COC(C)=O.
What is the InChIKey of [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
The InChIKey is PAFJEILMGRSZGP-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H18O4/c1-5-8-9(6-12-7(2)11)14-10(3,4)13-8/h8-9H,5-6H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate?
[(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate has a molecular weight of 202.25 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S)-5-ethyl-2,2-dimethyl-1,3-dioxolan-4-yl]methyl acetate is sourced from PubChem (CID 11052681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).