(2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol

C13H26O5 — CID 157144346

IUPAC(2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol
SMILESCCCCOC[C@@]1(C)O[C@H](OC)[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H26O5/c1-5-6-7-17-8-13(3)11(15)10(14)9(2)12(16-4)18-13/h9-12,14-15H,5-8H2,1-4H3/t9-,10-,11-,12+,13-/m1/s1
InChIKeyTZKVRMKITUFWJG-NJMOYASZSA-N
MW262.35 g/mol
LogP0.92
Rot. Bonds6

About (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol

(2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol (PubChem CID 157144346) has the molecular formula C13H26O5 and a molecular weight of 262.35 g/mol. Its IUPAC name is (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol
PubChem CID157144346
Molecular FormulaC13H26O5
Molecular Weight262.35 g/mol
Exact Mass262.18
IUPAC Name(2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol
SMILESCCCCOC[C@@]1(C)O[C@H](OC)[C@H](C)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H26O5/c1-5-6-7-17-8-13(3)11(15)10(14)9(2)12(16-4)18-13/h9-12,14-15H,5-8H2,1-4H3/t9-,10-,11-,12+,13-/m1/s1
InChIKeyTZKVRMKITUFWJG-NJMOYASZSA-N
XLogP0.92
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol with MolForge

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Related Compounds

(3R,4R,5S,6S)-2-(hydroxymethyl)-6-methoxy-2-octadecyloxane-3,4,5-triol
CID 139609663
(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
2-(heptoxymethyl)-4-methoxy-5-methyloxan-3-ol
CID 19699711
(2S,3R,4S,5R)-2-(hexoxymethyl)oxane-2,3,4,5-tetrol
CID 57069557
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-4,5,6-trimethoxy-2-methyloxan-3-ol
CID 70151145
N-[(1S,2R,3R,4R,5S)-1-(butoxymethyl)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-4-yl]acetamide
CID 118510871
(3S,5S,6R)-2-(butoxymethyl)-4,5,6-trimethyloxan-3-ol
CID 167593044
[5-(butoxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methanol
CID 68562910
(2R,3R,5S)-5-(hydroxymethyl)-2-(methoxymethyl)-2-methyloxolane-3,4-diol
CID 58212467
2-methyl-2-(pentoxymethyl)oxirane
CID 23468435
[(2R,3S,5R)-5-butoxy-4-hydroxy-2-methoxy-6-methyloxan-3-yl] acetate
CID 90360142

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol (CID 157144346) is (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol is CCCCOC[C@@]1(C)O[C@H](OC)[C@H](C)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol?
The InChIKey is TZKVRMKITUFWJG-NJMOYASZSA-N. The full InChI is InChI=1S/C13H26O5/c1-5-6-7-17-8-13(3)11(15)10(14)9(2)12(16-4)18-13/h9-12,14-15H,5-8H2,1-4H3/t9-,10-,11-,12+,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol?
(2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol has a molecular weight of 262.35 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R,6S)-2-(butoxymethyl)-6-methoxy-2,5-dimethyloxane-3,4-diol is sourced from PubChem (CID 157144346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).