(3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol

C12H24O8 — CID 70825501

IUPAC(3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol
SMILESCC(C)C(O)OCCOC1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C12H24O8/c1-6(2)11(17)18-3-4-19-12-10(16)9(15)8(14)7(5-13)20-12/h6-17H,3-5H2,1-2H3/t7?,8-,9-,10?,11?,12?/m1/s1
InChIKeyBTUIGSPEBPROOW-ZISJPFRHSA-N
MW296.32 g/mol
LogP-2.21
Rot. Bonds7

About (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol

(3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol (PubChem CID 70825501) has the molecular formula C12H24O8 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol
PubChem CID70825501
Molecular FormulaC12H24O8
Molecular Weight296.32 g/mol
Exact Mass296.15
IUPAC Name(3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol
SMILESCC(C)C(O)OCCOC1OC(CO)[C@@H](O)[C@@H](O)C1O
InChIInChI=1S/C12H24O8/c1-6(2)11(17)18-3-4-19-12-10(16)9(15)8(14)7(5-13)20-12/h6-17H,3-5H2,1-2H3/t7?,8-,9-,10?,11?,12?/m1/s1
InChIKeyBTUIGSPEBPROOW-ZISJPFRHSA-N
XLogP-2.21
TPSA128.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 5-2.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102478836
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2R,3R,4S,5R,6R)-2-[(5S)-5-hydroxyhexoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162843286
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-methylpropoxy)oxolane-3,4-diol
CID 123699386
(3R,4S,5S,6R)-2-(3-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54357604
(3R,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 18602519
(2S,3S,4S,5S,6R)-2-(2-hydroxyethoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 137348722
(3R,6S)-2-(hydroxymethyl)-6-(2-methylsulfanylethoxy)oxane-3,4,5-triol
CID 70995956

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol?
The IUPAC name of (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol (CID 70825501) is (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol.
What is the SMILES notation for (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol?
The canonical SMILES for (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol is CC(C)C(O)OCCOC1OC(CO)[C@@H](O)[C@@H](O)C1O.
What is the InChIKey of (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol?
The InChIKey is BTUIGSPEBPROOW-ZISJPFRHSA-N. The full InChI is InChI=1S/C12H24O8/c1-6(2)11(17)18-3-4-19-12-10(16)9(15)8(14)7(5-13)20-12/h6-17H,3-5H2,1-2H3/t7?,8-,9-,10?,11?,12?/m1/s1.
What are the key properties of (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol?
(3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol has a molecular weight of 296.32 g/mol, XLogP of -2.21, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-2-(hydroxymethyl)-6-[2-(1-hydroxy-2-methylpropoxy)ethoxy]oxane-3,4,5-triol is sourced from PubChem (CID 70825501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).