(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

C8H15ClO6 — CID 141175486

IUPAC(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES[2H]C(Cl)CC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H15ClO6/c9-2-1-8(14)7(13)6(12)5(11)4(3-10)15-8/h4-7,10-14H,1-3H2/t4-,5-,6+,7-,8?/m1/s1/i2D/t2?,4-,5-,6+,7-,8?
InChIKeyBWGLKMQOONBGLM-AQRHPCCXSA-N
MW243.66 g/mol
LogP-2.22
Rot. Bonds3

About (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (PubChem CID 141175486) has the molecular formula C8H15ClO6 and a molecular weight of 243.66 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
PubChem CID141175486
Molecular FormulaC8H15ClO6
Molecular Weight243.66 g/mol
Exact Mass243.06
IUPAC Name(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
SMILES[2H]C(Cl)CC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C8H15ClO6/c9-2-1-8(14)7(13)6(12)5(11)4(3-10)15-8/h4-7,10-14H,1-3H2/t4-,5-,6+,7-,8?/m1/s1/i2D/t2?,4-,5-,6+,7-,8?
InChIKeyBWGLKMQOONBGLM-AQRHPCCXSA-N
XLogP-2.22
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.66
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 46782101
(2S,3S,4S,5S,6S)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 71720259
sodium;hydride;(2R,3R,4S,5S,6R)-6-(hydroxymethyl)-2-(2-phosphanylethyl)oxane-2,3,4,5-tetrol
CID 175032587
(2S,3R,4S,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 152616665
(3S,4S,5S,6R)-2-(1-deuterioprop-2-enyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 141178697
(3R,4S,5S,6R)-6-(hydroxymethyl)-2-nonyloxane-2,3,4,5-tetrol
CID 141242190
(3R,4S,5R)-2-(3-deuteriopropyl)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 141035532
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;(3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol
CID 174522323
2-[(3S,4S,5S,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]acetaldehyde
CID 146188927
(2S,3S,4S,5S,6R)-6-(hydroxymethyl)-2-prop-2-ynyloxane-2,3,4,5-tetrol
CID 141415299
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol;cyclohexane-1,2,3,4,5,6-hexol
CID 67600990
(3R,4S,5R,6R)-2-(1-deuterio-16-methylheptadecyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 139670069

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The IUPAC name of (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol (CID 141175486) is (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The canonical SMILES for (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is [2H]C(Cl)CC1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
The InChIKey is BWGLKMQOONBGLM-AQRHPCCXSA-N. The full InChI is InChI=1S/C8H15ClO6/c9-2-1-8(14)7(13)6(12)5(11)4(3-10)15-8/h4-7,10-14H,1-3H2/t4-,5-,6+,7-,8?/m1/s1/i2D/t2?,4-,5-,6+,7-,8?.
What are the key properties of (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol?
(3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol has a molecular weight of 243.66 g/mol, XLogP of -2.22, 3 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(2-chloro-2-deuterioethyl)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol is sourced from PubChem (CID 141175486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).