methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate

C13H24O5 — CID 68825237

IUPACmethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C[C@](O)(C(C)C)C1CCOC(C)(C)O1
InChIInChI=1S/C13H24O5/c1-9(2)13(15,8-11(14)16-5)10-6-7-17-12(3,4)18-10/h9-10,15H,6-8H2,1-5H3/t10?,13-/m0/s1
InChIKeyGDTDWIZCKVFHID-HQVZTVAUSA-N
MW260.33 g/mol
LogP1.48
Rot. Bonds4

About methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate

methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate (PubChem CID 68825237) has the molecular formula C13H24O5 and a molecular weight of 260.33 g/mol. Its IUPAC name is methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate
PubChem CID68825237
Molecular FormulaC13H24O5
Molecular Weight260.33 g/mol
Exact Mass260.16
IUPAC Namemethyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate
SMILESCOC(=O)C[C@](O)(C(C)C)C1CCOC(C)(C)O1
InChIInChI=1S/C13H24O5/c1-9(2)13(15,8-11(14)16-5)10-6-7-17-12(3,4)18-10/h9-10,15H,6-8H2,1-5H3/t10?,13-/m0/s1
InChIKeyGDTDWIZCKVFHID-HQVZTVAUSA-N
XLogP1.48
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate (CID 68825237) is methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate is COC(=O)C[C@](O)(C(C)C)C1CCOC(C)(C)O1.
What is the InChIKey of methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
The InChIKey is GDTDWIZCKVFHID-HQVZTVAUSA-N. The full InChI is InChI=1S/C13H24O5/c1-9(2)13(15,8-11(14)16-5)10-6-7-17-12(3,4)18-10/h9-10,15H,6-8H2,1-5H3/t10?,13-/m0/s1.
What are the key properties of methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate?
methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate has a molecular weight of 260.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(2,2-dimethyl-1,3-dioxan-4-yl)-3-hydroxy-4-methylpentanoate is sourced from PubChem (CID 68825237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).