(2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H30O7 — CID 100917151

IUPAC(2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(O)CCC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3/t10-,11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyBTUZVFURXAOVBC-ZPHYEXBNSA-N
MW334.41 g/mol
LogP-0.45
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 100917151) has the molecular formula C16H30O7 and a molecular weight of 334.41 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID100917151
Molecular FormulaC16H30O7
Molecular Weight334.41 g/mol
Exact Mass334.20
IUPAC Name(2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@](C)(O)CCC[C@@H](C)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3/t10-,11-,12-,13+,14-,15-,16+/m1/s1
InChIKeyBTUZVFURXAOVBC-ZPHYEXBNSA-N
XLogP-0.45
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 5-0.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(2E,6S)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11461715
(2R,3R,4S,5S,6R)-2-(6-hydroxy-2,6-dimethylocta-2,7-dienoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 132587039
(2R,3R,4S,5S,6R)-2-[(2E,6R)-6-hydroxy-2,6-dimethylocta-2,7-dienoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10382095
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-methylpropoxy)oxolane-3,4-diol
CID 123699386
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
CID 175158371
(2R)-2-[(2S)-2-hydroxybut-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163678187
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2R,3R,4S,5S,6R)-2-[(3S,6S)-6,7-dihydroxy-3,7-dimethyloct-1-en-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162894504
(2S,3R,4S,5S,6S)-2-[(3R,6E,10S)-2,10-dihydroxy-2,6,10-trimethyldodeca-6,11-dien-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163012304
(3R,4S,5S,6R)-2-(4,4-dimethylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58618503

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 100917151) is (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@](C)(O)CCC[C@@H](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-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is BTUZVFURXAOVBC-ZPHYEXBNSA-N. The full InChI is InChI=1S/C16H30O7/c1-4-16(3,21)7-5-6-10(2)9-22-15-14(20)13(19)12(18)11(8-17)23-15/h4,10-15,17-21H,1,5-9H2,2-3H3/t10-,11-,12-,13+,14-,15-,16+/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 334.41 g/mol, XLogP of -0.45, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(2R,6R)-6-hydroxy-2,6-dimethyloct-7-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 100917151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).