(3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C14H28O6 — CID 20639661

IUPAC(3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C(CCCCCCC)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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/i8D/t8?,10-,11-,12+,13-,14?
InChIKeyHEGSGKPQLMEBJL-RXIOLPRBSA-N
MW293.38 g/mol
LogP0.16
Rot. Bonds9

About (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 20639661) has the molecular formula C14H28O6 and a molecular weight of 293.38 g/mol. Its IUPAC name is (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID20639661
Molecular FormulaC14H28O6
Molecular Weight293.38 g/mol
Exact Mass293.19
IUPAC Name(3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILES[2H]C(CCCCCCC)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
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/i8D/t8?,10-,11-,12+,13-,14?
InChIKeyHEGSGKPQLMEBJL-RXIOLPRBSA-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 ≤ 500293.38
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

(3R,4S,5S,6R)-2-(2-deuteriodecoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 129031785
(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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 20639661) is (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is [2H]C(CCCCCCC)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HEGSGKPQLMEBJL-RXIOLPRBSA-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/i8D/t8?,10-,11-,12+,13-,14?.
What are the key properties of (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 293.38 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 (3R,4S,5S,6R)-2-(1-deuteriooctoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 20639661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).