(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C13H26O6 — CID 58618503

IUPAC(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)CCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H26O6/c1-13(2,3)5-4-6-18-12-11(17)10(16)9(15)8(7-14)19-12/h8-12,14-17H,4-7H2,1-3H3/t8-,9-,10+,11-,12?/m1/s1
InChIKeyYSLMGKPRFQSNCS-OZRWLHRGSA-N
MW278.34 g/mol
LogP-0.37
Rot. Bonds5

About (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58618503) has the molecular formula C13H26O6 and a molecular weight of 278.34 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58618503
Molecular FormulaC13H26O6
Molecular Weight278.34 g/mol
Exact Mass278.17
IUPAC Name(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)(C)CCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H26O6/c1-13(2,3)5-4-6-18-12-11(17)10(16)9(15)8(7-14)19-12/h8-12,14-17H,4-7H2,1-3H3/t8-,9-,10+,11-,12?/m1/s1
InChIKeyYSLMGKPRFQSNCS-OZRWLHRGSA-N
XLogP-0.37
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 5-0.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,4S,5S)-2-(2,2-dimethylpropoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 160852140
(2S,3R,4R,5R,6R)-2-butoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 14393381
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 70273203
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(3-hydroxypropoxy)oxane-3,4,5-triol
CID 53469479
2-methyl-2-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]propanedioic acid
CID 123639446
(2S,3R,4S,5R,6R)-2-dodecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11854119
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-nonoxyoxane-3,4,5-triol
CID 67410580
(3R,4S,5R,6R)-2-decoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22879297
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 54350959
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 67412174
(3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 12986433
(2R,3R,4S,5S,6R)-2-heptadecoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 98052270

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58618503) is (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)(C)CCCOC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is YSLMGKPRFQSNCS-OZRWLHRGSA-N. The full InChI is InChI=1S/C13H26O6/c1-13(2,3)5-4-6-18-12-11(17)10(16)9(15)8(7-14)19-12/h8-12,14-17H,4-7H2,1-3H3/t8-,9-,10+,11-,12?/m1/s1.
What are the key properties of (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 278.34 g/mol, XLogP of -0.37, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58618503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).