[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate

C15H19Cl3O10 — CID 89200516

IUPAC[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate
SMILESCCC(=O)O[C@H]1C(OC(=O)CCl)C(COC(=O)CCl)O[C@H](O)[C@@H]1OC(=O)CCl
InChIInChI=1S/C15H19Cl3O10/c1-2-8(19)26-13-12(27-10(21)4-17)7(6-24-9(20)3-16)25-15(23)14(13)28-11(22)5-18/h7,12-15,23H,2-6H2,1H3/t7?,12?,13-,14+,15-/m0/s1
InChIKeyOPAGROHRDBGHOP-BTVWDTAISA-N
MW465.67 g/mol
LogP0.11
Rot. Bonds9

About [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate

[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate (PubChem CID 89200516) has the molecular formula C15H19Cl3O10 and a molecular weight of 465.67 g/mol. Its IUPAC name is [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate.

Molecular Properties

Compound Name[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate
PubChem CID89200516
Molecular FormulaC15H19Cl3O10
Molecular Weight465.67 g/mol
Exact Mass464.00
IUPAC Name[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate
SMILESCCC(=O)O[C@H]1C(OC(=O)CCl)C(COC(=O)CCl)O[C@H](O)[C@@H]1OC(=O)CCl
InChIInChI=1S/C15H19Cl3O10/c1-2-8(19)26-13-12(27-10(21)4-17)7(6-24-9(20)3-16)25-15(23)14(13)28-11(22)5-18/h7,12-15,23H,2-6H2,1H3/t7?,12?,13-,14+,15-/m0/s1
InChIKeyOPAGROHRDBGHOP-BTVWDTAISA-N
XLogP0.11
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.67
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate 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

[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
CID 89198404
[(3R,4S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 90927785
[(3S,5S,6R)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methyl acetate
CID 118895544
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate
CID 87432565
[(2R,3S,4S,5S,6R)-3,4,5-tris[3-(dihydroxyamino)propanoyloxy]-6-hydroxyoxan-2-yl]methyl 3-(dihydroxyamino)propanoate
CID 163157127
bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 146628856
[(2S,3R,4S,5S,6R)-4,5-bis[(2-chloroacetyl)oxy]-6-hydroxy-2-(trityloxymethyl)oxan-3-yl] 2-chloroacetate
CID 171124699
[(2R,3R,4S,5R)-6-hydroxy-4,5-di(propanoyloxy)-2-(trityloxymethyl)oxan-3-yl] propanoate
CID 146628802
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
[(2R,3S,4S,5R)-4-decanoyloxy-2-[[2-(dimethylamino)acetyl]oxymethyl]-5-hydroxyoxolan-3-yl] decanoate
CID 153365530
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 101009628
[(2R,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-hydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl acetate
CID 100956185

Frequently Asked Questions

What is the IUPAC name of [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate?
The IUPAC name of [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate (CID 89200516) is [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate.
What is the SMILES notation for [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate?
The canonical SMILES for [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate is CCC(=O)O[C@H]1C(OC(=O)CCl)C(COC(=O)CCl)O[C@H](O)[C@@H]1OC(=O)CCl.
What is the InChIKey of [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate?
The InChIKey is OPAGROHRDBGHOP-BTVWDTAISA-N. The full InChI is InChI=1S/C15H19Cl3O10/c1-2-8(19)26-13-12(27-10(21)4-17)7(6-24-9(20)3-16)25-15(23)14(13)28-11(22)5-18/h7,12-15,23H,2-6H2,1H3/t7?,12?,13-,14+,15-/m0/s1.
What are the key properties of [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate?
[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate has a molecular weight of 465.67 g/mol, XLogP of 0.11, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate is sourced from PubChem (CID 89200516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).