(2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

C10H18O7 — CID 163098006

IUPAC(2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-2-5(12)4-16-10-9(15)8(14)7(13)6(3-11)17-10/h2,5-15H,1,3-4H2/t5?,6-,7-,8+,9-,10-/m0/s1
InChIKeyJIMWXFWXOSWLSG-HSDFISHXSA-N
MW250.25 g/mol
LogP-2.65
Rot. Bonds5

About (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163098006) has the molecular formula C10H18O7 and a molecular weight of 250.25 g/mol. Its IUPAC name is (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163098006
Molecular FormulaC10H18O7
Molecular Weight250.25 g/mol
Exact Mass250.11
IUPAC Name(2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CC(O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C10H18O7/c1-2-5(12)4-16-10-9(15)8(14)7(13)6(3-11)17-10/h2,5-15H,1,3-4H2/t5?,6-,7-,8+,9-,10-/m0/s1
InChIKeyJIMWXFWXOSWLSG-HSDFISHXSA-N
XLogP-2.65
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-2.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163098006) is (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is C=CC(O)CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JIMWXFWXOSWLSG-HSDFISHXSA-N. The full InChI is InChI=1S/C10H18O7/c1-2-5(12)4-16-10-9(15)8(14)7(13)6(3-11)17-10/h2,5-15H,1,3-4H2/t5?,6-,7-,8+,9-,10-/m0/s1.
What are the key properties of (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 250.25 g/mol, XLogP of -2.65, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R,6S)-2-(2-hydroxybut-3-enoxy)-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163098006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).