(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal

C12H22O5 — CID 135038357

IUPAC(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal
SMILESCC(C)(C)O[C@@H]([C@H](O)C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O5/c1-11(2,3)17-10(8(14)6-13)9-7-15-12(4,5)16-9/h6,8-10,14H,7H2,1-5H3/t8-,9-,10+/m1/s1
InChIKeyNXFUEZODZZWACZ-BBBLOLIVSA-N
MW246.30 g/mol
LogP0.88
Rot. Bonds4

About (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal

(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal (PubChem CID 135038357) has the molecular formula C12H22O5 and a molecular weight of 246.30 g/mol. Its IUPAC name is (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal.

Molecular Properties

Compound Name(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal
PubChem CID135038357
Molecular FormulaC12H22O5
Molecular Weight246.30 g/mol
Exact Mass246.15
IUPAC Name(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal
SMILESCC(C)(C)O[C@@H]([C@H](O)C=O)[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H22O5/c1-11(2,3)17-10(8(14)6-13)9-7-15-12(4,5)16-9/h6,8-10,14H,7H2,1-5H3/t8-,9-,10+/m1/s1
InChIKeyNXFUEZODZZWACZ-BBBLOLIVSA-N
XLogP0.88
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal 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 (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal?
The IUPAC name of (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal (CID 135038357) is (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal.
What is the SMILES notation for (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal?
The canonical SMILES for (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal is CC(C)(C)O[C@@H]([C@H](O)C=O)[C@H]1COC(C)(C)O1.
What is the InChIKey of (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal?
The InChIKey is NXFUEZODZZWACZ-BBBLOLIVSA-N. The full InChI is InChI=1S/C12H22O5/c1-11(2,3)17-10(8(14)6-13)9-7-15-12(4,5)16-9/h6,8-10,14H,7H2,1-5H3/t8-,9-,10+/m1/s1.
What are the key properties of (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal?
(2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal has a molecular weight of 246.30 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propanal is sourced from PubChem (CID 135038357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).