(2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H28O8 — CID 163075812

IUPAC(2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(=C\C[C@H](O)/C(C)=C/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO
InChIInChI=1S/C16H28O8/c1-9(7-17)3-4-11(19)10(2)5-6-23-16-15(22)14(21)13(20)12(8-18)24-16/h3,5,11-22H,4,6-8H2,1-2H3/b9-3+,10-5+/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyPWNXLORYTTXARN-ORELVBIBSA-N
MW348.39 g/mol
LogP-1.56
Rot. Bonds8

About (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163075812) has the molecular formula C16H28O8 and a molecular weight of 348.39 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163075812
Molecular FormulaC16H28O8
Molecular Weight348.39 g/mol
Exact Mass348.18
IUPAC Name(2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC/C(=C\C[C@H](O)/C(C)=C/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO
InChIInChI=1S/C16H28O8/c1-9(7-17)3-4-11(19)10(2)5-6-23-16-15(22)14(21)13(20)12(8-18)24-16/h3,5,11-22H,4,6-8H2,1-2H3/b9-3+,10-5+/t11-,12-,13-,14+,15-,16-/m0/s1
InChIKeyPWNXLORYTTXARN-ORELVBIBSA-N
XLogP-1.56
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.39
LogP ≤ 5-1.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-2-[(2E,4S)-4-hydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162884617
2-[3,5-dihydroxy-2-(4-hydroxy-3,7-dimethylocta-2,6-dienoxy)-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 73236275
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 18688995
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-2-enoxyoxane-3,4,5-triol
CID 23250805
(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
2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484
2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethanethial
CID 54766672
(3S)-3-methyl-7-[(2S,4S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-5-en-2-one
CID 149308529
(2R,3R,4R)-2-(hydroxymethyl)-5-prop-2-enoxyoxolane-3,4-diol
CID 66709788
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163075812) is (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C/C(=C\C[C@H](O)/C(C)=C/CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CO.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is PWNXLORYTTXARN-ORELVBIBSA-N. The full InChI is InChI=1S/C16H28O8/c1-9(7-17)3-4-11(19)10(2)5-6-23-16-15(22)14(21)13(20)12(8-18)24-16/h3,5,11-22H,4,6-8H2,1-2H3/b9-3+,10-5+/t11-,12-,13-,14+,15-,16-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 348.39 g/mol, XLogP of -1.56, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-[(2E,4S,6E)-4,8-dihydroxy-3,7-dimethylocta-2,6-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163075812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).