6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol

C12H18O4 — CID 171556673

IUPAC6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(C2=CCCC=C2)CC(O)C1O
InChIInChI=1S/C12H18O4/c13-7-11-12(15)9(14)6-10(16-11)8-4-2-1-3-5-8/h2,4-5,9-15H,1,3,6-7H2
InChIKeyRBUORXPBVCJRHW-UHFFFAOYSA-N
MW226.27 g/mol
LogP0.13
Rot. Bonds2

About 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol

6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol (PubChem CID 171556673) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol.

Molecular Properties

Compound Name6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol
PubChem CID171556673
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol
SMILESOCC1OC(C2=CCCC=C2)CC(O)C1O
InChIInChI=1S/C12H18O4/c13-7-11-12(15)9(14)6-10(16-11)8-4-2-1-3-5-8/h2,4-5,9-15H,1,3,6-7H2
InChIKeyRBUORXPBVCJRHW-UHFFFAOYSA-N
XLogP0.13
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S,4R)-6-(4-fluorophenyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 101183405
(2R,4R)-6-aminooxy-2-(hydroxymethyl)oxane-3,4-diol
CID 176683102
(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
6-(2-hydroxyethyl)-2-(hydroxymethyl)oxane-3,4-diol
CID 123931534
(2R,3S,4R)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 146216338
(3S,4S)-2-(hydroxymethyl)-6-methyloxane-3,4-diol
CID 89372248
(2R,3S,4R,6S)-6-[(2S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-(hydroxymethyl)oxane-3,4-diol
CID 123765086
(3R,6R)-6-tert-butyl-2-(hydroxymethyl)oxane-3,4-diol
CID 58716425
2-(hydroxymethyl)-6-pentyloxane-3,4-diol
CID 91192531
3-cyclohexa-1,5-dien-1-yloxirane-2-carboxylic acid
CID 118884274

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol?
The IUPAC name of 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol (CID 171556673) is 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol.
What is the SMILES notation for 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol?
The canonical SMILES for 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol is OCC1OC(C2=CCCC=C2)CC(O)C1O.
What is the InChIKey of 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol?
The InChIKey is RBUORXPBVCJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c13-7-11-12(15)9(14)6-10(16-11)8-4-2-1-3-5-8/h2,4-5,9-15H,1,3,6-7H2.
What are the key properties of 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol?
6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol has a molecular weight of 226.27 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexa-1,5-dien-1-yl-2-(hydroxymethyl)oxane-3,4-diol is sourced from PubChem (CID 171556673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).