(2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol

C14H26O6 — CID 656976

IUPAC(2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol
SMILESCCCCCCCCO[C@H]1OC(CO)=C(O)C(O)[C@H]1O
InChIInChI=1S/C14H26O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h12-18H,2-9H2,1H3/t12?,13-,14+/m1/s1
InChIKeyKBJIMCSRYJMXCJ-IUZLNWEFSA-N
MW290.36 g/mol
LogP1.20
Rot. Bonds9

About (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol

(2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol (PubChem CID 656976) has the molecular formula C14H26O6 and a molecular weight of 290.36 g/mol. Its IUPAC name is (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol
PubChem CID656976
Molecular FormulaC14H26O6
Molecular Weight290.36 g/mol
Exact Mass290.17
IUPAC Name(2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol
SMILESCCCCCCCCO[C@H]1OC(CO)=C(O)C(O)[C@H]1O
InChIInChI=1S/C14H26O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h12-18H,2-9H2,1H3/t12?,13-,14+/m1/s1
InChIKeyKBJIMCSRYJMXCJ-IUZLNWEFSA-N
XLogP1.20
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol?
The IUPAC name of (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol (CID 656976) is (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol.
What is the SMILES notation for (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol?
The canonical SMILES for (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol is CCCCCCCCO[C@H]1OC(CO)=C(O)C(O)[C@H]1O.
What is the InChIKey of (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol?
The InChIKey is KBJIMCSRYJMXCJ-IUZLNWEFSA-N. The full InChI is InChI=1S/C14H26O6/c1-2-3-4-5-6-7-8-19-14-13(18)12(17)11(16)10(9-15)20-14/h12-18H,2-9H2,1H3/t12?,13-,14+/m1/s1.
What are the key properties of (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol?
(2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol has a molecular weight of 290.36 g/mol, XLogP of 1.20, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-(hydroxymethyl)-2-octoxy-3,4-dihydro-2H-pyran-3,4,5-triol is sourced from PubChem (CID 656976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).