3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid

C10H18O4 — CID 14705273

IUPAC3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESC[C@@H]1C[C@H](CCC(=O)O)OC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-7-6-8(4-5-9(11)12)14-10(2,3)13-7/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyOTCNEENPUWANKL-SFYZADRCSA-N
MW202.25 g/mol
LogP1.78
Rot. Bonds3

About 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid

3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid (PubChem CID 14705273) has the molecular formula C10H18O4 and a molecular weight of 202.25 g/mol. Its IUPAC name is 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid
PubChem CID14705273
Molecular FormulaC10H18O4
Molecular Weight202.25 g/mol
Exact Mass202.12
IUPAC Name3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESC[C@@H]1C[C@H](CCC(=O)O)OC(C)(C)O1
InChIInChI=1S/C10H18O4/c1-7-6-8(4-5-9(11)12)14-10(2,3)13-7/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1
InChIKeyOTCNEENPUWANKL-SFYZADRCSA-N
XLogP1.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid with MolForge

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Related Compounds

2-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanol
CID 14705267
methyl 2-(2,2,6-trimethyl-1,3-dioxan-4-yl)acetate
CID 85404971
acetic acid;2-[(4R,6S)-6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 71351284
1-[(4R,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]ethanone
CID 11579201
2-[(4R,6R)-2,2-dimethyl-6-[2-(methylamino)ethyl]-1,3-dioxan-4-yl]acetic acid
CID 130305937
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 14423958
2-(6-formyl-2,2-dimethyl-1,3-dioxan-4-yl)acetic acid
CID 14423957
2-[6-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxan-4-yl]ethanol
CID 71346024
butanedioic acid;2-methyloxirane
CID 87390185
2-[2,2-dimethyl-6-(methylsulfonylmethyl)-1,3-dioxan-4-yl]acetic acid
CID 20771245
2-[6-(methoxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetic acid
CID 18716202
3-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanoic acid
CID 11822779

Frequently Asked Questions

What is the IUPAC name of 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The IUPAC name of 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid (CID 14705273) is 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid.
What is the SMILES notation for 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The canonical SMILES for 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid is C[C@@H]1C[C@H](CCC(=O)O)OC(C)(C)O1.
What is the InChIKey of 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The InChIKey is OTCNEENPUWANKL-SFYZADRCSA-N. The full InChI is InChI=1S/C10H18O4/c1-7-6-8(4-5-9(11)12)14-10(2,3)13-7/h7-8H,4-6H2,1-3H3,(H,11,12)/t7-,8+/m1/s1.
What are the key properties of 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid?
3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid has a molecular weight of 202.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S,6R)-2,2,6-trimethyl-1,3-dioxan-4-yl]propanoic acid is sourced from PubChem (CID 14705273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).