(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol

C8H15ClO5 — CID 102133392

IUPAC(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCCl)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15ClO5/c1-4-5(10)6(11)7(12)8(14-4)13-3-2-9/h4-8,10-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m0/s1
InChIKeyNVKRALSJYXPFIY-FMGWEMOISA-N
MW226.66 g/mol
LogP-0.93
Rot. Bonds3

About (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol

(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol (PubChem CID 102133392) has the molecular formula C8H15ClO5 and a molecular weight of 226.66 g/mol. Its IUPAC name is (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol
PubChem CID102133392
Molecular FormulaC8H15ClO5
Molecular Weight226.66 g/mol
Exact Mass226.06
IUPAC Name(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol
SMILESC[C@@H]1O[C@@H](OCCCl)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C8H15ClO5/c1-4-5(10)6(11)7(12)8(14-4)13-3-2-9/h4-8,10-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m0/s1
InChIKeyNVKRALSJYXPFIY-FMGWEMOISA-N
XLogP-0.93
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 5-0.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5S,6S)-2-(2-bromoethoxy)-6-methyloxane-3,4,5-triol
CID 129411527
2-methyl-6-(2-sulfanylethoxy)oxane-3,4,5-triol
CID 122463656
(3S,6R)-2-methyl-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 153067799
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol
CID 90276853
(2S,3R,4S,5S,6R)-2-(3-methoxypropoxy)-6-methyloxane-3,4,5-triol
CID 163622719
(2S,3S,5R)-2-(aminomethoxy)-6-methyloxane-3,4,5-triol;methane
CID 158281712
(3S,4R,5S,6S)-2-dodecoxy-6-methyloxane-3,4,5-triol
CID 90849789
(2R,3R,4S,5R,6R)-2-heptoxy-6-methyloxane-3,4,5-triol
CID 102241828
(2S,3R,4R,5R,6S)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 134936569
(3R)-2-methyl-6-prop-2-enoxyoxane-3,4,5-triol
CID 160723234
(3R,4S,5S,6R)-2-(2-chloroethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22868258
(2R,3R,4S,5R,6R)-2-(2-hydroxypropoxy)-6-methyloxane-3,4,5-triol
CID 24859094

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol (CID 102133392) is (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol is C[C@@H]1O[C@@H](OCCCl)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol?
The InChIKey is NVKRALSJYXPFIY-FMGWEMOISA-N. The full InChI is InChI=1S/C8H15ClO5/c1-4-5(10)6(11)7(12)8(14-4)13-3-2-9/h4-8,10-12H,2-3H2,1H3/t4-,5+,6+,7-,8+/m0/s1.
What are the key properties of (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol?
(2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol has a molecular weight of 226.66 g/mol, XLogP of -0.93, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6S)-2-(2-chloroethoxy)-6-methyloxane-3,4,5-triol is sourced from PubChem (CID 102133392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).