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

C12H20O8 — CID 24879104

IUPAC(2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2C=C[C@@H](O)C[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2/t5-,6+,7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyFSZLXNSBZLJIOC-VIXLETMSSA-N
MW292.28 g/mol
LogP-3.15
Rot. Bonds3

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

(2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 24879104) has the molecular formula C12H20O8 and a molecular weight of 292.28 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID24879104
Molecular FormulaC12H20O8
Molecular Weight292.28 g/mol
Exact Mass292.12
IUPAC Name(2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](O[C@@H]2C=C[C@@H](O)C[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2/t5-,6+,7-,8-,9-,10+,11-,12-/m1/s1
InChIKeyFSZLXNSBZLJIOC-VIXLETMSSA-N
XLogP-3.15
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.28
LogP ≤ 5-3.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol (CID 24879104) is (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](O[C@@H]2C=C[C@@H](O)C[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is FSZLXNSBZLJIOC-VIXLETMSSA-N. The full InChI is InChI=1S/C12H20O8/c13-4-8-9(16)10(17)11(18)12(20-8)19-7-2-1-5(14)3-6(7)15/h1-2,5-18H,3-4H2/t5-,6+,7-,8-,9-,10+,11-,12-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 292.28 g/mol, XLogP of -3.15, 3 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[(1R,4S,6S)-4,6-dihydroxycyclohex-2-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 24879104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).