(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol

C12H20O9 — CID 10828590

IUPAC(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2C=C[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2/t4-,5+,6+,7-,8-,9+,10-,11+,12+/m0/s1
InChIKeyDRHJKGSKCABSKP-CRNBXNCFSA-N
MW308.28 g/mol
LogP-4.18
Rot. Bonds3

About (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 10828590) has the molecular formula C12H20O9 and a molecular weight of 308.28 g/mol. Its IUPAC name is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID10828590
Molecular FormulaC12H20O9
Molecular Weight308.28 g/mol
Exact Mass308.11
IUPAC Name(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2C=C[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2/t4-,5+,6+,7-,8-,9+,10-,11+,12+/m0/s1
InChIKeyDRHJKGSKCABSKP-CRNBXNCFSA-N
XLogP-4.18
TPSA160.07 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.28
LogP ≤ 5-4.18
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol (CID 10828590) is (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2C=C[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is DRHJKGSKCABSKP-CRNBXNCFSA-N. The full InChI is InChI=1S/C12H20O9/c13-3-6-9(17)10(18)11(19)12(21-6)20-5-2-1-4(14)7(15)8(5)16/h1-2,4-19H,3H2/t4-,5+,6+,7-,8-,9+,10-,11+,12+/m0/s1.
What are the key properties of (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 308.28 g/mol, XLogP of -4.18, 3 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1R,4S,5S,6R)-4,5,6-trihydroxycyclohex-2-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 10828590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).