(5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one

C12H19ClO4 — CID 10825409

IUPAC(5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one
SMILESCC1(C)O[C@@H](CCl)C[C@H](C[C@H]2CCC(=O)O2)O1
InChIInChI=1S/C12H19ClO4/c1-12(2)16-9(6-10(7-13)17-12)5-8-3-4-11(14)15-8/h8-10H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyJKXPKWOXMBIJLN-KXUCPTDWSA-N
MW262.73 g/mol
LogP2.23
Rot. Bonds3

About (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one

(5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one (PubChem CID 10825409) has the molecular formula C12H19ClO4 and a molecular weight of 262.73 g/mol. Its IUPAC name is (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one.

Molecular Properties

Compound Name(5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one
PubChem CID10825409
Molecular FormulaC12H19ClO4
Molecular Weight262.73 g/mol
Exact Mass262.10
IUPAC Name(5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one
SMILESCC1(C)O[C@@H](CCl)C[C@H](C[C@H]2CCC(=O)O2)O1
InChIInChI=1S/C12H19ClO4/c1-12(2)16-9(6-10(7-13)17-12)5-8-3-4-11(14)15-8/h8-10H,3-7H2,1-2H3/t8-,9+,10-/m1/s1
InChIKeyJKXPKWOXMBIJLN-KXUCPTDWSA-N
XLogP2.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.73
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one 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

ethane;5-(hydroxymethyl)oxolan-2-one
CID 142985862
5-(hydroxymethyl)oxolan-2-one
CID 158931038
3-(5-oxooxolan-2-yl)propanoyl chloride
CID 14084427
(5R)-5-butyloxolan-2-one
CID 7057971
(4S,6S)-4-[[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-6-[[(4S,6S)-6-[[(4S,6R)-6-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxane
CID 11585308
(4S)-4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 174865524
4-(chloromethyl)-2,2-dimethyl-1,3-dioxane
CID 130696615
(5S)-5-(sulfanylmethyl)oxolan-2-one
CID 59949087
(5S)-5-tridecyloxolan-2-one
CID 11065462
(5S)-5-(2-methylsulfonylethyl)oxolan-2-one
CID 134163414
5-octyloxolan-2-one
CID 16821
(5S)-5-pentacosyloxolan-2-one
CID 11102176

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one?
The IUPAC name of (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one (CID 10825409) is (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one.
What is the SMILES notation for (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one?
The canonical SMILES for (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one is CC1(C)O[C@@H](CCl)C[C@H](C[C@H]2CCC(=O)O2)O1.
What is the InChIKey of (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one?
The InChIKey is JKXPKWOXMBIJLN-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H19ClO4/c1-12(2)16-9(6-10(7-13)17-12)5-8-3-4-11(14)15-8/h8-10H,3-7H2,1-2H3/t8-,9+,10-/m1/s1.
What are the key properties of (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one?
(5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one has a molecular weight of 262.73 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[[(4S,6R)-6-(chloromethyl)-2,2-dimethyl-1,3-dioxan-4-yl]methyl]oxolan-2-one is sourced from PubChem (CID 10825409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).