(2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol

C7H13ClO5 — CID 131000327

IUPAC(2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](OCCCl)OC[C@@H]1O
InChIInChI=1S/C7H13ClO5/c8-1-2-12-7-6(11)5(10)4(9)3-13-7/h4-7,9-11H,1-3H2/t4-,5-,6+,7-/m0/s1
InChIKeyMDFPQTPJFSXQBH-YTLHQDLWSA-N
MW212.63 g/mol
LogP-1.32
Rot. Bonds3

About (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol

(2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol (PubChem CID 131000327) has the molecular formula C7H13ClO5 and a molecular weight of 212.63 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol
PubChem CID131000327
Molecular FormulaC7H13ClO5
Molecular Weight212.63 g/mol
Exact Mass212.05
IUPAC Name(2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol
SMILESO[C@@H]1[C@@H](O)[C@@H](OCCCl)OC[C@@H]1O
InChIInChI=1S/C7H13ClO5/c8-1-2-12-7-6(11)5(10)4(9)3-13-7/h4-7,9-11H,1-3H2/t4-,5-,6+,7-/m0/s1
InChIKeyMDFPQTPJFSXQBH-YTLHQDLWSA-N
XLogP-1.32
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 5-1.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol (CID 131000327) is (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol is O[C@@H]1[C@@H](O)[C@@H](OCCCl)OC[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol?
The InChIKey is MDFPQTPJFSXQBH-YTLHQDLWSA-N. The full InChI is InChI=1S/C7H13ClO5/c8-1-2-12-7-6(11)5(10)4(9)3-13-7/h4-7,9-11H,1-3H2/t4-,5-,6+,7-/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol?
(2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol has a molecular weight of 212.63 g/mol, XLogP of -1.32, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-(2-chloroethoxy)oxane-3,4,5-triol is sourced from PubChem (CID 131000327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).