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

C12H22O4 — CID 11075224

IUPACmethyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate
SMILESCC[C@@H]1COC(C)(C)O[C@H]1CCC(=O)OC
InChIInChI=1S/C12H22O4/c1-5-9-8-15-12(2,3)16-10(9)6-7-11(13)14-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyQOGPSDBHDICSIO-ZJUUUORDSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds4

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

methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate (PubChem CID 11075224) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate
PubChem CID11075224
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namemethyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate
SMILESCC[C@@H]1COC(C)(C)O[C@H]1CCC(=O)OC
InChIInChI=1S/C12H22O4/c1-5-9-8-15-12(2,3)16-10(9)6-7-11(13)14-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1
InChIKeyQOGPSDBHDICSIO-ZJUUUORDSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Methyl 2-isopropyltetrahydropyran-4-carboxylate
CID 129789993
Ethyl 2-(4-methyloxan-2-yl)acetate
CID 14334411
Ethyl 3-(diethoxymethyl)heptanoate
CID 12859643
Methyl 3,3-dimethoxycyclohexanecarboxylate
CID 86141804
Methyl 2-methyl-2-ethyltetrahydropyran-4-carboxylate
CID 129789909
(4S,5S)-4-methyl-5-[(1R)-1-[(4S,5S)-2,2,5-trimethyl-1,3-dioxan-4-yl]ethyl]oxolan-2-one
CID 134938288
[(2S,3R,4R,5S)-2,3,5-trimethyl-7-oxooxepan-4-yl] acetate
CID 139051212
[(2S,4R,5S)-2,5-dimethyl-7-oxooxepan-4-yl] acetate
CID 139051213
[(2S,3R,4R)-2,3-dimethyl-7-oxooxepan-4-yl] acetate
CID 139051215
ethyl 2-[(2R,4S)-4-methyloxan-2-yl]acetate
CID 14334412
Ethyl 2-(2,2-diethoxycyclohexyl)acetate
CID 12803276
Methyl 3-(2-tetrahydropyranyloxy)cyclohexanecarboxylate
CID 13236238

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate?
The IUPAC name of methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate (CID 11075224) is methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate.
What is the SMILES notation for methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate?
The canonical SMILES for methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate is CC[C@@H]1COC(C)(C)O[C@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate?
The InChIKey is QOGPSDBHDICSIO-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-9-8-15-12(2,3)16-10(9)6-7-11(13)14-4/h9-10H,5-8H2,1-4H3/t9-,10+/m1/s1.
What are the key properties of methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate?
methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4S,5R)-5-ethyl-2,2-dimethyl-1,3-dioxan-4-yl]propanoate is sourced from PubChem (CID 11075224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).