(2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol

C8H13Cl3O7 — CID 86278245

IUPAC(2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol
SMILESOC(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O7/c9-8(10,11)7(16)17-1-2-3(12)4(13)5(14)6(15)18-2/h2-7,12-16H,1H2/t2-,3-,4+,5-,6+,7?/m1/s1
InChIKeyMNJXCNJRTAOSBH-MYXNHXMWSA-N
MW327.54 g/mol
LogP-1.51
Rot. Bonds3

About (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol

(2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol (PubChem CID 86278245) has the molecular formula C8H13Cl3O7 and a molecular weight of 327.54 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol
PubChem CID86278245
Molecular FormulaC8H13Cl3O7
Molecular Weight327.54 g/mol
Exact Mass325.97
IUPAC Name(2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol
SMILESOC(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl
InChIInChI=1S/C8H13Cl3O7/c9-8(10,11)7(16)17-1-2-3(12)4(13)5(14)6(15)18-2/h2-7,12-16H,1H2/t2-,3-,4+,5-,6+,7?/m1/s1
InChIKeyMNJXCNJRTAOSBH-MYXNHXMWSA-N
XLogP-1.51
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.54
LogP ≤ 5-1.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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(2S,3S,4S,5S,6R)-6-(aminooxymethyl)oxane-2,3,4,5-tetrol
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CID 12790194
methyl [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10331746
methyl [(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl carbonate
CID 10399290
(5S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 59445439
(2S,3S,4R,5S,6S)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol?
The IUPAC name of (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol (CID 86278245) is (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol?
The canonical SMILES for (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol is OC(OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O)C(Cl)(Cl)Cl.
What is the InChIKey of (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol?
The InChIKey is MNJXCNJRTAOSBH-MYXNHXMWSA-N. The full InChI is InChI=1S/C8H13Cl3O7/c9-8(10,11)7(16)17-1-2-3(12)4(13)5(14)6(15)18-2/h2-7,12-16H,1H2/t2-,3-,4+,5-,6+,7?/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol?
(2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol has a molecular weight of 327.54 g/mol, XLogP of -1.51, 3 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-6-[(2,2,2-trichloro-1-hydroxyethoxy)methyl]oxane-2,3,4,5-tetrol is sourced from PubChem (CID 86278245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).