6-(2-methylpropyl)oxane-2,4,5-triol

C9H18O4 — CID 20758150

IUPAC6-(2-methylpropyl)oxane-2,4,5-triol
SMILESCC(C)CC1OC(O)CC(O)C1O
InChIInChI=1S/C9H18O4/c1-5(2)3-7-9(12)6(10)4-8(11)13-7/h5-12H,3-4H2,1-2H3
InChIKeyNKWGKCVTDSTUQT-UHFFFAOYSA-N
MW190.24 g/mol
LogP-0.14
Rot. Bonds2

About 6-(2-methylpropyl)oxane-2,4,5-triol

6-(2-methylpropyl)oxane-2,4,5-triol (PubChem CID 20758150) has the molecular formula C9H18O4 and a molecular weight of 190.24 g/mol. Its IUPAC name is 6-(2-methylpropyl)oxane-2,4,5-triol.

Molecular Properties

Compound Name6-(2-methylpropyl)oxane-2,4,5-triol
PubChem CID20758150
Molecular FormulaC9H18O4
Molecular Weight190.24 g/mol
Exact Mass190.12
IUPAC Name6-(2-methylpropyl)oxane-2,4,5-triol
SMILESCC(C)CC1OC(O)CC(O)C1O
InChIInChI=1S/C9H18O4/c1-5(2)3-7-9(12)6(10)4-8(11)13-7/h5-12H,3-4H2,1-2H3
InChIKeyNKWGKCVTDSTUQT-UHFFFAOYSA-N
XLogP-0.14
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 5-0.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,4R,5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 7057906
(2R,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 148934060
(5S,6R)-6-(hydroxymethyl)oxane-2,4,5-triol
CID 70641511
(2S,3S,5R,6S)-3,5-dihydroxy-6-(2-methylpropyl)oxane-2-carboxylic acid
CID 155324894
[(2R,3R,4R,6R)-3,4,6-trihydroxyoxan-2-yl]methyl acetate
CID 70946424
(2S,3R,4S,5R)-2-(2-methylpropyl)oxane-3,4,5-triol
CID 70507894
(3S,4S,6R)-2-methyl-6-(2-methylpropyl)oxane-3,4,5-triol
CID 118580383
6-(hydroxymethyl)-5-propan-2-yloxane-2,4-diol
CID 167208192
(2S,4S,5S,6R)-6-methyloxane-2,4,5-triol
CID 6543736
(2S,4S,5S)-5-(hydroxymethyl)oxolane-2,4-diol
CID 91205052
oxane-2,3,4,6-tetrol
CID 123881821
(2S,4R,6R)-oxane-2,3,4,6-tetrol
CID 139552661

Frequently Asked Questions

What is the IUPAC name of 6-(2-methylpropyl)oxane-2,4,5-triol?
The IUPAC name of 6-(2-methylpropyl)oxane-2,4,5-triol (CID 20758150) is 6-(2-methylpropyl)oxane-2,4,5-triol.
What is the SMILES notation for 6-(2-methylpropyl)oxane-2,4,5-triol?
The canonical SMILES for 6-(2-methylpropyl)oxane-2,4,5-triol is CC(C)CC1OC(O)CC(O)C1O.
What is the InChIKey of 6-(2-methylpropyl)oxane-2,4,5-triol?
The InChIKey is NKWGKCVTDSTUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O4/c1-5(2)3-7-9(12)6(10)4-8(11)13-7/h5-12H,3-4H2,1-2H3.
What are the key properties of 6-(2-methylpropyl)oxane-2,4,5-triol?
6-(2-methylpropyl)oxane-2,4,5-triol has a molecular weight of 190.24 g/mol, XLogP of -0.14, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methylpropyl)oxane-2,4,5-triol is sourced from PubChem (CID 20758150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).