(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H28O8 — CID 56965152

IUPAC(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC[C@H](O)CC/C=C\C#CC#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O8/c21-12-11-15(23)10-8-6-4-2-1-3-5-7-9-13-27-20-19(26)18(25)17(24)16(14-22)28-20/h4,6-7,9,15-26H,8,10-14H2/b6-4-,9-7-/t15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyBQDYRVLUVYEYKM-OJIHNTJLSA-N
MW396.44 g/mol
LogP-1.55
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 56965152) has the molecular formula C20H28O8 and a molecular weight of 396.44 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID56965152
Molecular FormulaC20H28O8
Molecular Weight396.44 g/mol
Exact Mass396.18
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC[C@H](O)CC/C=C\C#CC#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C20H28O8/c21-12-11-15(23)10-8-6-4-2-1-3-5-7-9-13-27-20-19(26)18(25)17(24)16(14-22)28-20/h4,6-7,9,15-26H,8,10-14H2/b6-4-,9-7-/t15-,16-,17-,18+,19-,20-/m1/s1
InChIKeyBQDYRVLUVYEYKM-OJIHNTJLSA-N
XLogP-1.55
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.44
LogP ≤ 5-1.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(3S)-1,14-dihydroxytetradeca-6,12-dien-8,10-diyn-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162854773
(2S,3R,4R,5S,6S)-2-(hydroxymethyl)-6-[(Z,3R)-1-hydroxytetradec-6-en-8,10,12-triyn-3-yl]oxyoxane-3,4,5-triol
CID 162945158
(Z)-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoic acid
CID 171119597
(2S,3S,4R,5R,6S)-2-[(E,3S)-3,10-dihydroxydec-8-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162956093
methyl (Z)-10-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxydec-8-en-4,6-diynoate
CID 131752941
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(E)-1-hydroxytetradec-6-en-8,10,12-triynoxy]oxane-3,4,5-triol
CID 121396092
(2R,4S,5S)-2-[(Z)-but-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140652154
2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766518
(2R,3S,4R,5R,6S)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11959966
(2S,3R,4S,5S,6R)-2-[(2S)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10083634
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766672
(2S,3R,4S,5R,6R)-2-[(2R)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91850365

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 56965152) is (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is OCC[C@H](O)CC/C=C\C#CC#C/C=C\CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BQDYRVLUVYEYKM-OJIHNTJLSA-N. The full InChI is InChI=1S/C20H28O8/c21-12-11-15(23)10-8-6-4-2-1-3-5-7-9-13-27-20-19(26)18(25)17(24)16(14-22)28-20/h4,6-7,9,15-26H,8,10-14H2/b6-4-,9-7-/t15-,16-,17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 396.44 g/mol, XLogP of -1.55, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2Z,8Z,12R)-12,14-dihydroxytetradeca-2,8-dien-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 56965152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).