(2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H22O8 — CID 162982172

IUPAC(2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@H](O)C#CC#C[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O8/c1-2-10(18)5-3-4-6-11(19)7-8-23-16-15(22)14(21)13(20)12(9-17)24-16/h2,10-22H,1,7-9H2/t10-,11+,12+,13+,14-,15+,16+/m0/s1
InChIKeyMWOLLPDIFAGNPI-VLUPQUSQSA-N
MW342.34 g/mol
LogP-2.89
Rot. Bonds6

About (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 162982172) has the molecular formula C16H22O8 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID162982172
Molecular FormulaC16H22O8
Molecular Weight342.34 g/mol
Exact Mass342.13
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=C[C@H](O)C#CC#C[C@@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H22O8/c1-2-10(18)5-3-4-6-11(19)7-8-23-16-15(22)14(21)13(20)12(9-17)24-16/h2,10-22H,1,7-9H2/t10-,11+,12+,13+,14-,15+,16+/m0/s1
InChIKeyMWOLLPDIFAGNPI-VLUPQUSQSA-N
XLogP-2.89
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.34
LogP ≤ 5-2.89
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 162982172) is (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is C=C[C@H](O)C#CC#C[C@@H](O)CCO[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-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MWOLLPDIFAGNPI-VLUPQUSQSA-N. The full InChI is InChI=1S/C16H22O8/c1-2-10(18)5-3-4-6-11(19)7-8-23-16-15(22)14(21)13(20)12(9-17)24-16/h2,10-22H,1,7-9H2/t10-,11+,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 342.34 g/mol, XLogP of -2.89, 6 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-[(3S,8S)-3,8-dihydroxydec-9-en-4,6-diynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 162982172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).