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

C13H24O7 — CID 153348423

IUPAC2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC/C=C/[C@@H](O)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H24O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h3-4,8-18H,2,5-7H2,1H3/b4-3+/t8-,9?,10?,11?,12?,13?/m1/s1
InChIKeyXIVDAKAHKSDNDT-OZRKZLIESA-N
MW292.33 g/mol
LogP-1.48
Rot. Bonds7

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

2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 153348423) has the molecular formula C13H24O7 and a molecular weight of 292.33 g/mol. Its IUPAC name is 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID153348423
Molecular FormulaC13H24O7
Molecular Weight292.33 g/mol
Exact Mass292.15
IUPAC Name2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC/C=C/[C@@H](O)CCOC1OC(CO)C(O)C(O)C1O
InChIInChI=1S/C13H24O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h3-4,8-18H,2,5-7H2,1H3/b4-3+/t8-,9?,10?,11?,12?,13?/m1/s1
InChIKeyXIVDAKAHKSDNDT-OZRKZLIESA-N
XLogP-1.48
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 5-1.48
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,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2R,3R,4R,5S,6R)-2-[(E)-hex-3-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 22524268
(2R,4S,5S)-2-[(Z)-but-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140652154
(2R,3S,4S,5S,6R)-2-[(2R,3R,4S,5S,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-(3-methylbutoxy)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134250585
(2R,3R,4S,5S,6S)-2-(hydroxymethyl)-6-propoxyoxane-3,4,5-triol
CID 67412488
(2S,3S,5R)-2-[(3S)-3,4-dihydroxynonoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118118080
(3R,4S,5S,6R)-2-(3-aminobutoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 54357604
7-(hydroxymethyl)-2-(3-hydroxyoctadec-4-enoxy)oxepane-3,4,6-triol
CID 123149565
(2R,3R,4S,5S,6R)-2-(3-ethyl-4-methylpentoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 102478836
N-[(E,2S,3R)-3-hydroxy-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhept-4-en-2-yl]acetamide
CID 67476915
(2R,5R)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 121419897
(2S,3S,4S,5S,6S)-2-ethoxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 91694274

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 153348423) is 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC/C=C/[C@@H](O)CCOC1OC(CO)C(O)C(O)C1O.
What is the InChIKey of 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XIVDAKAHKSDNDT-OZRKZLIESA-N. The full InChI is InChI=1S/C13H24O7/c1-2-3-4-8(15)5-6-19-13-12(18)11(17)10(16)9(7-14)20-13/h3-4,8-18H,2,5-7H2,1H3/b4-3+/t8-,9?,10?,11?,12?,13?/m1/s1.
What are the key properties of 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 292.33 g/mol, XLogP of -1.48, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3S)-3-hydroxyhept-4-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 153348423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).