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

C14H28O5 — CID 91217926

IUPAC(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
SMILESCCCCCCCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-10-12(16)14(18)13(17)11(9-15)19-10/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyZDQIZHVGQJZVOZ-RKQHYHRCSA-N
MW276.37 g/mol
LogP0.58
Rot. Bonds8

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

(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol (PubChem CID 91217926) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
PubChem CID91217926
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
SMILESCCCCCCCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-10-12(16)14(18)13(17)11(9-15)19-10/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1
InChIKeyZDQIZHVGQJZVOZ-RKQHYHRCSA-N
XLogP0.58
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
(2R,3R,4R,5S,6R)-2-butyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102470688
(2R,3R,4S,5S,6R)-2-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-tetradecyloxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 125463247
[(2S,3S)-3-heptyloxiran-2-yl]methanol
CID 11019334
hexadecyl-dimethyl-[2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]azanium
CID 102577498
[(2R,3S)-3-pentyloxiran-2-yl]methanol
CID 11344086
ethyl N-octadecyl-N-[10-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]decyl]carbamate
CID 18601736
2-(hydroxymethyl)-6-(3-hydroxypropyl)oxane-3,4,5-triol
CID 59760904
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
CID 22213643
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-octadecylsulfanyloxane-3,4,5-triol
CID 10623374
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-nonylsulfanyloxane-3,4,5-triol
CID 125463194

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol (CID 91217926) is (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol is CCCCCCCC[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol?
The InChIKey is ZDQIZHVGQJZVOZ-RKQHYHRCSA-N. The full InChI is InChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-10-12(16)14(18)13(17)11(9-15)19-10/h10-18H,2-9H2,1H3/t10-,11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol?
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol has a molecular weight of 276.37 g/mol, XLogP of 0.58, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol is sourced from PubChem (CID 91217926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).