3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate

C13H24O4 — CID 15785513

IUPAC3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1OCCC[C@@H]1O
InChIInChI=1S/C13H24O4/c1-13(2,3)12(15)17-9-5-7-11-10(14)6-4-8-16-11/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyYNDXSAPFPRTEEH-WDEREUQCSA-N
MW244.33 g/mol
LogP1.90
Rot. Bonds4

About 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 15785513) has the molecular formula C13H24O4 and a molecular weight of 244.33 g/mol. Its IUPAC name is 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID15785513
Molecular FormulaC13H24O4
Molecular Weight244.33 g/mol
Exact Mass244.17
IUPAC Name3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCCC[C@H]1OCCC[C@@H]1O
InChIInChI=1S/C13H24O4/c1-13(2,3)12(15)17-9-5-7-11-10(14)6-4-8-16-11/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1
InChIKeyYNDXSAPFPRTEEH-WDEREUQCSA-N
XLogP1.90
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate 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

(2S,3R)-2-ethyloxan-3-ol
CID 101188955
(2R)-2-[2-[(2R,3S)-3-hydroxyoxan-2-yl]ethyl]oxan-3-one
CID 10846957
2-(2-hexoxyethoxy)ethanamine;2-(hydroxymethyl)oxan-3-ol
CID 176704836
3-(oxiran-2-yl)propyl 2,2-dimethylbutanoate
CID 134393945
(1R,2R,3R,4S)-3-[3-(2,2-dimethylpropanoyloxy)propyl]-1,4-dimethylbicyclo[2.2.2]oct-5-ene-2-carboxylic acid
CID 102398053
4-[(2R,3S)-2-methyl-4-methylideneoxolan-3-yl]butyl 2,2-dimethylpropanoate
CID 134974414
2-(3-hydroxypropyl)oxolan-3-ol
CID 145103835
heptadecyl 2,2-dimethylpropanoate
CID 568514
ethane;[(2R,3R)-3-hydroxyoxolan-2-yl]methyl acetate;propane-2,2-diol
CID 143998117
oxan-2-yl 2,2-dimethylpropanoate
CID 10679121
2-amino-2-methyl-N-[3-(oxolan-2-ylmethoxy)propyl]butanamide
CID 79805275
[(2S)-oxiran-2-yl]methyl 2,2-dimethylpropanoate
CID 11768834

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate (CID 15785513) is 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCC[C@H]1OCCC[C@@H]1O.
What is the InChIKey of 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is YNDXSAPFPRTEEH-WDEREUQCSA-N. The full InChI is InChI=1S/C13H24O4/c1-13(2,3)12(15)17-9-5-7-11-10(14)6-4-8-16-11/h10-11,14H,4-9H2,1-3H3/t10-,11+/m0/s1.
What are the key properties of 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 244.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-hydroxyoxan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 15785513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).