2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione

C12H14O8 — CID 174415814

IUPAC2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C([C@@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1
InChIInChI=1S/C12H14O8/c13-4-8-9(16)10(17)11(18)12(19,20-8)6-3-5(14)1-2-7(6)15/h1-3,8-11,13,16-19H,4H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyOTGZOGRMXKXZKL-YBXAARCKSA-N
MW286.24 g/mol
LogP-3.22
Rot. Bonds2

About 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione

2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione (PubChem CID 174415814) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione
PubChem CID174415814
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione
SMILESO=C1C=CC(=O)C([C@@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1
InChIInChI=1S/C12H14O8/c13-4-8-9(16)10(17)11(18)12(19,20-8)6-3-5(14)1-2-7(6)15/h1-3,8-11,13,16-19H,4H2/t8-,9+,10+,11-,12-/m1/s1
InChIKeyOTGZOGRMXKXZKL-YBXAARCKSA-N
XLogP-3.22
TPSA144.52 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-3.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione (CID 174415814) is 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione is O=C1C=CC(=O)C([C@@]2(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)=C1.
What is the InChIKey of 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione?
The InChIKey is OTGZOGRMXKXZKL-YBXAARCKSA-N. The full InChI is InChI=1S/C12H14O8/c13-4-8-9(16)10(17)11(18)12(19,20-8)6-3-5(14)1-2-7(6)15/h1-3,8-11,13,16-19H,4H2/t8-,9+,10+,11-,12-/m1/s1.
What are the key properties of 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione?
2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione has a molecular weight of 286.24 g/mol, XLogP of -3.22, 2 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 174415814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).