(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C13H24O6 — CID 72725803

IUPAC(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC/C=C/CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h4-5,9-17H,2-3,6-8H2,1H3/b5-4+/t9-,10-,11+,12+,13+/m1/s1
InChIKeyIZUYBOMZSNVQJI-PKMPQGELSA-N
MW276.33 g/mol
LogP-0.45
Rot. Bonds7

About (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 72725803) has the molecular formula C13H24O6 and a molecular weight of 276.33 g/mol. Its IUPAC name is (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID72725803
Molecular FormulaC13H24O6
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Name(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCC/C=C/CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H24O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h4-5,9-17H,2-3,6-8H2,1H3/b5-4+/t9-,10-,11+,12+,13+/m1/s1
InChIKeyIZUYBOMZSNVQJI-PKMPQGELSA-N
XLogP-0.45
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 72725803) is (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CCC/C=C/CCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is IZUYBOMZSNVQJI-PKMPQGELSA-N. The full InChI is InChI=1S/C13H24O6/c1-2-3-4-5-6-7-18-13-12(17)11(16)10(15)9(8-14)19-13/h4-5,9-17H,2-3,6-8H2,1H3/b5-4+/t9-,10-,11+,12+,13+/m1/s1.
What are the key properties of (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 276.33 g/mol, XLogP of -0.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S,6R)-2-[(E)-hept-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 72725803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).