2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid

C12H20O5 — CID 87188391

IUPAC2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-7(2)10(11(14)15)9-5-8(6-13)16-12(3,4)17-9/h6-10H,5H2,1-4H3,(H,14,15)/t8-,9+,10?/m0/s1
InChIKeyXQWUUESPWDUSFH-QIIDTADFSA-N
MW244.29 g/mol
LogP1.45
Rot. Bonds4

About 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid

2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid (PubChem CID 87188391) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid
PubChem CID87188391
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)[C@H]1C[C@@H](C=O)OC(C)(C)O1
InChIInChI=1S/C12H20O5/c1-7(2)10(11(14)15)9-5-8(6-13)16-12(3,4)17-9/h6-10H,5H2,1-4H3,(H,14,15)/t8-,9+,10?/m0/s1
InChIKeyXQWUUESPWDUSFH-QIIDTADFSA-N
XLogP1.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid 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 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid (CID 87188391) is 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)[C@H]1C[C@@H](C=O)OC(C)(C)O1.
What is the InChIKey of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid?
The InChIKey is XQWUUESPWDUSFH-QIIDTADFSA-N. The full InChI is InChI=1S/C12H20O5/c1-7(2)10(11(14)15)9-5-8(6-13)16-12(3,4)17-9/h6-10H,5H2,1-4H3,(H,14,15)/t8-,9+,10?/m0/s1.
What are the key properties of 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid?
2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid has a molecular weight of 244.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R,6S)-6-formyl-2,2-dimethyl-1,3-dioxan-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 87188391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).