dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

C15H24O8 — CID 11727294

IUPACdimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@]1(C(=O)OC)[C@](C)(O)CCC(C)=O
InChIInChI=1S/C15H24O8/c1-9(16)7-8-14(4,19)15(12(18)21-6)10(11(17)20-5)22-13(2,3)23-15/h10,19H,7-8H2,1-6H3/t10-,14-,15-/m1/s1
InChIKeyWARAVIGWSSKWIX-VCTAVGKDSA-N
MW332.35 g/mol
LogP0.34
Rot. Bonds6

About dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate

dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (PubChem CID 11727294) has the molecular formula C15H24O8 and a molecular weight of 332.35 g/mol. Its IUPAC name is dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
PubChem CID11727294
Molecular FormulaC15H24O8
Molecular Weight332.35 g/mol
Exact Mass332.15
IUPAC Namedimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)O[C@]1(C(=O)OC)[C@](C)(O)CCC(C)=O
InChIInChI=1S/C15H24O8/c1-9(16)7-8-14(4,19)15(12(18)21-6)10(11(17)20-5)22-13(2,3)23-15/h10,19H,7-8H2,1-6H3/t10-,14-,15-/m1/s1
InChIKeyWARAVIGWSSKWIX-VCTAVGKDSA-N
XLogP0.34
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.35
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate 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 dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The IUPAC name of dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate (CID 11727294) is dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate.
What is the SMILES notation for dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The canonical SMILES for dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is COC(=O)[C@H]1OC(C)(C)O[C@]1(C(=O)OC)[C@](C)(O)CCC(C)=O.
What is the InChIKey of dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
The InChIKey is WARAVIGWSSKWIX-VCTAVGKDSA-N. The full InChI is InChI=1S/C15H24O8/c1-9(16)7-8-14(4,19)15(12(18)21-6)10(11(17)20-5)22-13(2,3)23-15/h10,19H,7-8H2,1-6H3/t10-,14-,15-/m1/s1.
What are the key properties of dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate?
dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate has a molecular weight of 332.35 g/mol, XLogP of 0.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4S,5S)-4-[(2R)-2-hydroxy-5-oxohexan-2-yl]-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxylate is sourced from PubChem (CID 11727294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).