(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol

C9H18O6 — CID 59515148

IUPAC(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
SMILESCC(C)O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5?,6-,7?,8+,9+/m1/s1
InChIKeyUOEFDXYUEPHESS-WBLAYPOGSA-N
MW222.24 g/mol
LogP-1.79
Rot. Bonds3

About (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol

(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol (PubChem CID 59515148) has the molecular formula C9H18O6 and a molecular weight of 222.24 g/mol. Its IUPAC name is (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
PubChem CID59515148
Molecular FormulaC9H18O6
Molecular Weight222.24 g/mol
Exact Mass222.11
IUPAC Name(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
SMILESCC(C)O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O
InChIInChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5?,6-,7?,8+,9+/m1/s1
InChIKeyUOEFDXYUEPHESS-WBLAYPOGSA-N
XLogP-1.79
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 5-1.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 54363528
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 57310038
(3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol
CID 58132951
6-(hydroxymethyl)-5-methyl-2-propan-2-yloxyoxane-3,4-diol
CID 76593810
(3S,4S)-2-(hydroxymethyl)-6-(1-hydroxypropan-2-yloxy)oxane-3,4,5-triol
CID 163764243
(2R,4S,5R)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163679264
(2R,3R,5S)-2-butan-2-yloxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163580885
(3S,4R,6R)-5-amino-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4-diol
CID 140856132
(2R,3S,4S,5S)-2-(hydroxymethyl)-6-propan-2-yloxy-4-sulfanyloxane-3,5-diol
CID 20638905
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-propan-2-yloxy-5-sulfanyloxane-3,4-diol
CID 18711285
(2S)-2-[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 102024646
(2S)-2-[(4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropanoic acid
CID 135130488

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
The IUPAC name of (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol (CID 59515148) is (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol.
What is the SMILES notation for (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
The canonical SMILES for (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol is CC(C)O[C@H]1OC(CO)[C@@H](O)C(O)[C@@H]1O.
What is the InChIKey of (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
The InChIKey is UOEFDXYUEPHESS-WBLAYPOGSA-N. The full InChI is InChI=1S/C9H18O6/c1-4(2)14-9-8(13)7(12)6(11)5(3-10)15-9/h4-13H,3H2,1-2H3/t5?,6-,7?,8+,9+/m1/s1.
What are the key properties of (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol?
(3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol has a molecular weight of 222.24 g/mol, XLogP of -1.79, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S,6S)-2-(hydroxymethyl)-6-propan-2-yloxyoxane-3,4,5-triol is sourced from PubChem (CID 59515148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).