[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate

C16H17Cl5O11 — CID 89198404

IUPAC[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
SMILESO=C(CCl)OCC1OC(OC(=O)CCl)[C@H](OC(=O)CCl)[C@@H](OC(=O)CCl)[C@@H]1OC(=O)CCl
InChIInChI=1S/C16H17Cl5O11/c17-1-8(22)27-6-7-13(29-9(23)2-18)14(30-10(24)3-19)15(31-11(25)4-20)16(28-7)32-12(26)5-21/h7,13-16H,1-6H2/t7?,13-,14+,15-,16?/m1/s1
InChIKeyAMPORDCCVYGWRN-WAPHVBRRSA-N
MW562.57 g/mol
LogP0.73
Rot. Bonds11

About [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate

[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate (PubChem CID 89198404) has the molecular formula C16H17Cl5O11 and a molecular weight of 562.57 g/mol. Its IUPAC name is [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate.

Molecular Properties

Compound Name[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
PubChem CID89198404
Molecular FormulaC16H17Cl5O11
Molecular Weight562.57 g/mol
Exact Mass559.92
IUPAC Name[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate
SMILESO=C(CCl)OCC1OC(OC(=O)CCl)[C@H](OC(=O)CCl)[C@@H](OC(=O)CCl)[C@@H]1OC(=O)CCl
InChIInChI=1S/C16H17Cl5O11/c17-1-8(22)27-6-7-13(29-9(23)2-18)14(30-10(24)3-19)15(31-11(25)4-20)16(28-7)32-12(26)5-21/h7,13-16H,1-6H2/t7?,13-,14+,15-,16?/m1/s1
InChIKeyAMPORDCCVYGWRN-WAPHVBRRSA-N
XLogP0.73
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.57
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate with MolForge

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Related Compounds

[(2R,3S,4S,5R,6R)-3,4,5,6-tetra(butanoyloxy)oxan-2-yl]methyl butanoate
CID 3079328
[(4S,5R,6S)-3,5-bis[(2-chloroacetyl)oxy]-2-[(2-chloroacetyl)oxymethyl]-6-hydroxyoxan-4-yl] propanoate
CID 89200516
1-O-ethyl 4-O-[[(2R,3R,4S,5R,6S)-3,4,5,6-tetrakis[(4-ethoxy-4-oxobutanoyl)oxy]oxan-2-yl]methyl] butanedioate
CID 10033376
[(2R,3R,4R)-3,4,5-tri(butanoyloxy)oxolan-2-yl]methyl butanoate
CID 130188370
[(2R,3R,4S,5R,6S)-3,4,5-triacetyloxy-6-bromooxan-2-yl]methyl 2-chloroacetate
CID 87432565
bis[[(2R,3R,4S,5R,6S)-3,4,5,6-tetra(propanoyloxy)oxan-2-yl]methyl] (E)-but-2-enedioate
CID 146628841
bis[(2R,3R,4S,5R,6R)-3,4,5-tri(propanoyloxy)-6-(propanoyloxymethyl)oxan-2-yl] (E)-but-2-enedioate
CID 146628856
[(3R,4S,6S)-4,5,6-tri(hexanoyloxy)-3-[(2S,4S,5S)-3,4,5-tri(hexanoyloxy)-6-(hexanoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl hexanoate
CID 166010184
bis[[(2R,3R,4R,5S)-3,4,5-triacetyloxyoxolan-2-yl]methyl] butanedioate
CID 177120183
[(3R,4R,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 121321079
[(3S,4S,6S)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 53487899
[(3R,5R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methyl acetate
CID 66625316

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate?
The IUPAC name of [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate (CID 89198404) is [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate.
What is the SMILES notation for [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate?
The canonical SMILES for [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate is O=C(CCl)OCC1OC(OC(=O)CCl)[C@H](OC(=O)CCl)[C@@H](OC(=O)CCl)[C@@H]1OC(=O)CCl.
What is the InChIKey of [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate?
The InChIKey is AMPORDCCVYGWRN-WAPHVBRRSA-N. The full InChI is InChI=1S/C16H17Cl5O11/c17-1-8(22)27-6-7-13(29-9(23)2-18)14(30-10(24)3-19)15(31-11(25)4-20)16(28-7)32-12(26)5-21/h7,13-16H,1-6H2/t7?,13-,14+,15-,16?/m1/s1.
What are the key properties of [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate?
[(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate has a molecular weight of 562.57 g/mol, XLogP of 0.73, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-3,4,5,6-tetrakis[(2-chloroacetyl)oxy]oxan-2-yl]methyl 2-chloroacetate is sourced from PubChem (CID 89198404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).