(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol

C26H52O6 — CID 164946640

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCC[C@H](CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H52O6/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)20-31-26-25(30)24(29)23(28)22(19-27)32-26/h21-30H,3-20H2,1-2H3/t21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyKSONGBHZHOKBGY-LHNRFUMQSA-N
MW460.70 g/mol
LogP4.70
Rot. Bonds20

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol (PubChem CID 164946640) has the molecular formula C26H52O6 and a molecular weight of 460.70 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol
PubChem CID164946640
Molecular FormulaC26H52O6
Molecular Weight460.70 g/mol
Exact Mass460.38
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol
SMILESCCCCCCCCCC[C@H](CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H52O6/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)20-31-26-25(30)24(29)23(28)22(19-27)32-26/h21-30H,3-20H2,1-2H3/t21-,22+,23+,24-,25+,26+/m0/s1
InChIKeyKSONGBHZHOKBGY-LHNRFUMQSA-N
XLogP4.70
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.70
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

octyl beta-D-glucopyranoside
CID 62852
Decyl Glucoside
CID 62142
dodecyl beta-D-maltoside
CID 114880
Myristyl Glucoside
CID 10126394
Lauryl Glucoside
CID 10893439
2-Ethylhexyl alpha-D-glucopyranoside
CID 24848590
Octyl glucopyranoside
CID 62080
Nonyl beta-D-glucopyranoside
CID 155448
Octyl Beta-D-Galactopyranoside
CID 9549264
Cyclohexyl-Hexyl-Beta-D-Maltoside
CID 447688
Undecyl Glucoside
CID 113495
Arachidyl Glucoside
CID 9933984

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol (CID 164946640) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol is CCCCCCCCCC[C@H](CCCCCCCC)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol?
The InChIKey is KSONGBHZHOKBGY-LHNRFUMQSA-N. The full InChI is InChI=1S/C26H52O6/c1-3-5-7-9-11-12-14-16-18-21(17-15-13-10-8-6-4-2)20-31-26-25(30)24(29)23(28)22(19-27)32-26/h21-30H,3-20H2,1-2H3/t21-,22+,23+,24-,25+,26+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol has a molecular weight of 460.70 g/mol, XLogP of 4.70, 20 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2S)-2-octyldodecoxy]oxane-3,4,5-triol is sourced from PubChem (CID 164946640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).