(2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

C13H22O9 — CID 54209663

IUPAC(2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1=CCC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O
InChIInChI=1S/C13H22O9/c14-3-5-1-2-6(9(17)8(5)16)21-13-12(20)11(19)10(18)7(4-15)22-13/h1,6-20H,2-4H2/t6?,7-,8?,9?,10-,11+,12-,13+/m1/s1
InChIKeyRHTSQCUJOIORGJ-RXMIDPSCSA-N
MW322.31 g/mol
LogP-3.78
Rot. Bonds4

About (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 54209663) has the molecular formula C13H22O9 and a molecular weight of 322.31 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID54209663
Molecular FormulaC13H22O9
Molecular Weight322.31 g/mol
Exact Mass322.13
IUPAC Name(2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCC1=CCC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O
InChIInChI=1S/C13H22O9/c14-3-5-1-2-6(9(17)8(5)16)21-13-12(20)11(19)10(18)7(4-15)22-13/h1,6-20H,2-4H2/t6?,7-,8?,9?,10-,11+,12-,13+/m1/s1
InChIKeyRHTSQCUJOIORGJ-RXMIDPSCSA-N
XLogP-3.78
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.31
LogP ≤ 5-3.78
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

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,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 54209663) is (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OCC1=CCC(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(O)C1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RHTSQCUJOIORGJ-RXMIDPSCSA-N. The full InChI is InChI=1S/C13H22O9/c14-3-5-1-2-6(9(17)8(5)16)21-13-12(20)11(19)10(18)7(4-15)22-13/h1,6-20H,2-4H2/t6?,7-,8?,9?,10-,11+,12-,13+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 322.31 g/mol, XLogP of -3.78, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[5,6-dihydroxy-4-(hydroxymethyl)cyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 54209663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).