2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate

C9H13Cl3O8 — CID 54430474

IUPAC2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
SMILESO=C(OCC(Cl)(Cl)Cl)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H13Cl3O8/c10-9(11,12)2-18-8(17)20-7-6(16)5(15)4(14)3(1-13)19-7/h3-7,13-16H,1-2H2/t3-,4-,5+,6-,7+/m1/s1
InChIKeyWHCMQTYUNOMFDO-ZFYZTMLRSA-N
MW355.55 g/mol
LogP-0.69
Rot. Bonds3

About 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate

2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate (PubChem CID 54430474) has the molecular formula C9H13Cl3O8 and a molecular weight of 355.55 g/mol. Its IUPAC name is 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate.

Molecular Properties

Compound Name2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
PubChem CID54430474
Molecular FormulaC9H13Cl3O8
Molecular Weight355.55 g/mol
Exact Mass353.97
IUPAC Name2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
SMILESO=C(OCC(Cl)(Cl)Cl)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C9H13Cl3O8/c10-9(11,12)2-18-8(17)20-7-6(16)5(15)4(14)3(1-13)19-7/h3-7,13-16H,1-2H2/t3-,4-,5+,6-,7+/m1/s1
InChIKeyWHCMQTYUNOMFDO-ZFYZTMLRSA-N
XLogP-0.69
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl] carbonate
CID 174841620
2-methoxyethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 70023537
butyl [(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate
CID 22857916
[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-chloroacetate
CID 163587243
bis[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] propanedioate
CID 22859874
[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] acetate
CID 14859665
[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-methylpropanoate
CID 58429895
[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2,2,2-tribromoacetate
CID 174903349
2,2,2-trichloro-N-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetamide
CID 87788965
(2S,4R,5R)-2-[(2S,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118428901
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 18652485
(2R,3S,6R)-2-(hydroxymethyl)-6-[(2R,3S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-3,4,5-triol
CID 118137522

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate?
The IUPAC name of 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate (CID 54430474) is 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate.
What is the SMILES notation for 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate?
The canonical SMILES for 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate is O=C(OCC(Cl)(Cl)Cl)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate?
The InChIKey is WHCMQTYUNOMFDO-ZFYZTMLRSA-N. The full InChI is InChI=1S/C9H13Cl3O8/c10-9(11,12)2-18-8(17)20-7-6(16)5(15)4(14)3(1-13)19-7/h3-7,13-16H,1-2H2/t3-,4-,5+,6-,7+/m1/s1.
What are the key properties of 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate?
2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate has a molecular weight of 355.55 g/mol, XLogP of -0.69, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] carbonate is sourced from PubChem (CID 54430474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).