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

C14H28O6 — CID 24802436

IUPAC(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10?,11-,12-,13?,14-/m1/s1
InChIKeyHEGSGKPQLMEBJL-QNOVJUQQSA-N
MW292.37 g/mol
LogP0.16
Rot. Bonds9

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

(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol (PubChem CID 24802436) has the molecular formula C14H28O6 and a molecular weight of 292.37 g/mol. Its IUPAC name is (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
PubChem CID24802436
Molecular FormulaC14H28O6
Molecular Weight292.37 g/mol
Exact Mass292.19
IUPAC Name(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
SMILESCCCCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10?,11-,12-,13?,14-/m1/s1
InChIKeyHEGSGKPQLMEBJL-QNOVJUQQSA-N
XLogP0.16
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.37
LogP ≤ 50.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(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
(2R,3R,4R,5R,6R)-2-hexoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67411650
2-decoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 77183328
(2R,3R,4S,5R)-2-dodecoxy-5-(hydroxymethyl)oxolane-3,4-diol
CID 101009516
(3S,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 126757882
(3S,5S,6R)-2-(hydroxymethyl)-6-octadecoxyoxane-3,4,5-triol
CID 121392259

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol?
The IUPAC name of (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol (CID 24802436) is (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol?
The canonical SMILES for (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol is CCCCCCCCO[C@@H]1OC(CO)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol?
The InChIKey is HEGSGKPQLMEBJL-QNOVJUQQSA-N. The full InChI is InChI=1S/C14H28O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h10-18H,2-9H2,1H3/t10?,11-,12-,13?,14-/m1/s1.
What are the key properties of (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol?
(3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol has a molecular weight of 292.37 g/mol, XLogP of 0.16, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol is sourced from PubChem (CID 24802436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).