(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one

C18H19NO8 — CID 21080065

IUPAC(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one
SMILESO=c1ccc2nc3ccccc3oc-2c1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H7NO2.C6H12O6/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-7H;2-11H,1H2/t;2-,3-,4+,5-,6-/m.1/s1
InChIKeyATLDKVMVHJSMLI-RRNUZJGBSA-N
MW377.35 g/mol
LogP-0.93
Rot. Bonds1

About (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one

(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one (PubChem CID 21080065) has the molecular formula C18H19NO8 and a molecular weight of 377.35 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one
PubChem CID21080065
Molecular FormulaC18H19NO8
Molecular Weight377.35 g/mol
Exact Mass377.11
IUPAC Name(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one
SMILESO=c1ccc2nc3ccccc3oc-2c1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C12H7NO2.C6H12O6/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-7H;2-11H,1H2/t;2-,3-,4+,5-,6-/m.1/s1
InChIKeyATLDKVMVHJSMLI-RRNUZJGBSA-N
XLogP-0.93
TPSA153.48 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one?
The IUPAC name of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one (CID 21080065) is (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one.
What is the SMILES notation for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one?
The canonical SMILES for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one is O=c1ccc2nc3ccccc3oc-2c1.OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one?
The InChIKey is ATLDKVMVHJSMLI-RRNUZJGBSA-N. The full InChI is InChI=1S/C12H7NO2.C6H12O6/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;7-1-2-3(8)4(9)5(10)6(11)12-2/h1-7H;2-11H,1H2/t;2-,3-,4+,5-,6-/m.1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one?
(2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one has a molecular weight of 377.35 g/mol, XLogP of -0.93, 1 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol;phenoxazin-3-one is sourced from PubChem (CID 21080065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).