(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol

C14H28O5 — CID 22213643

IUPAC(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCOC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-18-10-12-14(17)13(16)11(9-15)19-12/h11-17H,2-10H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyNBNILIPJIQBVGV-XJFOESAGSA-N
MW276.37 g/mol
LogP0.85
Rot. Bonds10

About (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol

(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol (PubChem CID 22213643) has the molecular formula C14H28O5 and a molecular weight of 276.37 g/mol. Its IUPAC name is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
PubChem CID22213643
Molecular FormulaC14H28O5
Molecular Weight276.37 g/mol
Exact Mass276.19
IUPAC Name(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol
SMILESCCCCCCCCOC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIInChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-18-10-12-14(17)13(16)11(9-15)19-12/h11-17H,2-10H2,1H3/t11-,12+,13-,14-/m1/s1
InChIKeyNBNILIPJIQBVGV-XJFOESAGSA-N
XLogP0.85
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S,5R,6R)-6-(heptoxymethyl)oxane-2,3,4,5-tetrol
CID 102096103
(2S,3R,4S,5R,6R)-6-(4-dodecoxybutoxymethyl)oxane-2,3,4,5-tetrol
CID 71653726
[(2S)-3-(butoxymethyl)oxiran-2-yl]methanol
CID 89194716
(2S,3R,4S,5R,6R)-2-[[(2R,3S,4S,5R,6R)-6-(2-hexadecoxyethoxy)-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 69103773
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-octyloxane-3,4,5-triol
CID 91217926
(3R,4R)-2-(hydroxymethyl)-6-tridecyloxane-3,4,5-triol
CID 158921249
2-heptadecyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73150554
2-[(5-decoxy-3,4-dihydroxyoxolan-2-yl)methoxy]-5-(hydroxymethyl)oxolane-3,4-diol
CID 545993
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-hexoxyoxane-3,4,5-triol
CID 131751182
(2S,3S,4S,5R)-2-(ethoxymethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 44538123
(2R,3S,4S,5R,6S)-2-(2-hydroxyethoxymethyl)-6-octoxyoxane-3,4,5-triol
CID 66765447
(2S,3R,4S,5S,6S)-2-(hydroxymethyl)-6-octoxyoxane-3,4,5-triol
CID 23657810

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol (CID 22213643) is (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol is CCCCCCCCOC[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol?
The InChIKey is NBNILIPJIQBVGV-XJFOESAGSA-N. The full InChI is InChI=1S/C14H28O5/c1-2-3-4-5-6-7-8-18-10-12-14(17)13(16)11(9-15)19-12/h11-17H,2-10H2,1H3/t11-,12+,13-,14-/m1/s1.
What are the key properties of (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol?
(2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol has a molecular weight of 276.37 g/mol, XLogP of 0.85, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S)-2-(hydroxymethyl)-5-(octoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 22213643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).