(4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one

C6H8O6 — CID 173346347

IUPAC(4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one
SMILESO=C1C(=CO)OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1,4-7,9-11H/t4-,5-,6?/m1/s1
InChIKeyQDTHACSMCQIYAI-QYRBDRAASA-N
MW176.12 g/mol
LogP-1.97
Rot. Bonds

About (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one

(4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one (PubChem CID 173346347) has the molecular formula C6H8O6 and a molecular weight of 176.12 g/mol. Its IUPAC name is (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one.

Molecular Properties

Compound Name(4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one
PubChem CID173346347
Molecular FormulaC6H8O6
Molecular Weight176.12 g/mol
Exact Mass176.03
IUPAC Name(4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one
SMILESO=C1C(=CO)OC(O)[C@H](O)[C@@H]1O
InChIInChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1,4-7,9-11H/t4-,5-,6?/m1/s1
InChIKeyQDTHACSMCQIYAI-QYRBDRAASA-N
XLogP-1.97
TPSA107.22 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.12
LogP ≤ 5-1.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one?
The IUPAC name of (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one (CID 173346347) is (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one.
What is the SMILES notation for (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one?
The canonical SMILES for (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one is O=C1C(=CO)OC(O)[C@H](O)[C@@H]1O.
What is the InChIKey of (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one?
The InChIKey is QDTHACSMCQIYAI-QYRBDRAASA-N. The full InChI is InChI=1S/C6H8O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h1,4-7,9-11H/t4-,5-,6?/m1/s1.
What are the key properties of (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one?
(4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one has a molecular weight of 176.12 g/mol, XLogP of -1.97, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one is sourced from PubChem (CID 173346347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).