(2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C12H22O6 — CID 163195504

IUPAC(2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC/C=C\CC(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O6/c1-2-3-4-5-7(14)12-11(17)10(16)9(15)8(6-13)18-12/h3-4,7-17H,2,5-6H2,1H3/b4-3-/t7?,8-,9-,10+,11-,12+/m1/s1
InChIKeySKMMQTINNZWZJF-ZJQWUNGMSA-N
MW262.30 g/mol
LogP-1.45
Rot. Bonds5

About (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163195504) has the molecular formula C12H22O6 and a molecular weight of 262.30 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163195504
Molecular FormulaC12H22O6
Molecular Weight262.30 g/mol
Exact Mass262.14
IUPAC Name(2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC/C=C\CC(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C12H22O6/c1-2-3-4-5-7(14)12-11(17)10(16)9(15)8(6-13)18-12/h3-4,7-17H,2,5-6H2,1H3/b4-3-/t7?,8-,9-,10+,11-,12+/m1/s1
InChIKeySKMMQTINNZWZJF-ZJQWUNGMSA-N
XLogP-1.45
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.30
LogP ≤ 5-1.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

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CID 44586823
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CID 132281348
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CID 131839667

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163195504) is (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC/C=C\CC(O)[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SKMMQTINNZWZJF-ZJQWUNGMSA-N. The full InChI is InChI=1S/C12H22O6/c1-2-3-4-5-7(14)12-11(17)10(16)9(15)8(6-13)18-12/h3-4,7-17H,2,5-6H2,1H3/b4-3-/t7?,8-,9-,10+,11-,12+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 262.30 g/mol, XLogP of -1.45, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[(Z)-1-hydroxyhex-3-enyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163195504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).