(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C16H20O7 — CID 10892676

IUPAC(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC#CC#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,8-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyLYJPHLDIYOZDLR-RCZWDNKTSA-N
MW324.33 g/mol
LogP-2.42
Rot. Bonds5

About (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 10892676) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID10892676
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC#CC#CC#C[C@H](O)CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C16H20O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,8-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1
InChIKeyLYJPHLDIYOZDLR-RCZWDNKTSA-N
XLogP-2.42
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 5-2.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 10892676) is (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC#CC#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-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is LYJPHLDIYOZDLR-RCZWDNKTSA-N. The full InChI is InChI=1S/C16H20O7/c1-2-3-4-5-6-7-11(18)8-9-22-16-15(21)14(20)13(19)12(10-17)23-16/h11-21H,8-10H2,1H3/t11-,12+,13+,14-,15+,16+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 324.33 g/mol, XLogP of -2.42, 5 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-[(3R)-3-hydroxydeca-4,6,8-triynoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 10892676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).