methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one

C19H19NO9 — CID 71082621

IUPACmethyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one
SMILESCOC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.O=c1ccc2nc3ccccc3oc-2c1
InChIInChI=1S/C12H7NO2.C7H12O7/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h1-7H;2-6,8-11H,1H3/t;2-,3-,4+,5-,6+/m.0/s1
InChIKeyIIVDLQISMOZFPP-PVIAVJFXSA-N
MW405.36 g/mol
LogP-0.75
Rot. Bonds1

About methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one

methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one (PubChem CID 71082621) has the molecular formula C19H19NO9 and a molecular weight of 405.36 g/mol. Its IUPAC name is methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one.

Molecular Properties

Compound Namemethyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one
PubChem CID71082621
Molecular FormulaC19H19NO9
Molecular Weight405.36 g/mol
Exact Mass405.11
IUPAC Namemethyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one
SMILESCOC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.O=c1ccc2nc3ccccc3oc-2c1
InChIInChI=1S/C12H7NO2.C7H12O7/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h1-7H;2-6,8-11H,1H3/t;2-,3-,4+,5-,6+/m.0/s1
InChIKeyIIVDLQISMOZFPP-PVIAVJFXSA-N
XLogP-0.75
TPSA159.55 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.36
LogP ≤ 5-0.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one?
The IUPAC name of methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one (CID 71082621) is methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one.
What is the SMILES notation for methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one?
The canonical SMILES for methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one is COC(=O)[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O.O=c1ccc2nc3ccccc3oc-2c1.
What is the InChIKey of methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one?
The InChIKey is IIVDLQISMOZFPP-PVIAVJFXSA-N. The full InChI is InChI=1S/C12H7NO2.C7H12O7/c14-8-5-6-10-12(7-8)15-11-4-2-1-3-9(11)13-10;1-13-7(12)5-3(9)2(8)4(10)6(11)14-5/h1-7H;2-6,8-11H,1H3/t;2-,3-,4+,5-,6+/m.0/s1.
What are the key properties of methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one?
methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one has a molecular weight of 405.36 g/mol, XLogP of -0.75, 1 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylate;phenoxazin-3-one is sourced from PubChem (CID 71082621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).