(3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid

C9H17NO4 — CID 59036439

IUPAC(3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid
SMILESC[C@H]1[C@H](C)C(C(=O)O)OC(ON)[C@@H]1C
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(8(11)12)13-9(14-10)6(4)3/h4-7,9H,10H2,1-3H3,(H,11,12)/t4-,5-,6+,7?,9?/m0/s1
InChIKeyBIFWOLJOJAFHSS-HRMRLUHFSA-N
MW203.24 g/mol
LogP0.59
Rot. Bonds2

About (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid

(3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid (PubChem CID 59036439) has the molecular formula C9H17NO4 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid
PubChem CID59036439
Molecular FormulaC9H17NO4
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid
SMILESC[C@H]1[C@H](C)C(C(=O)O)OC(ON)[C@@H]1C
InChIInChI=1S/C9H17NO4/c1-4-5(2)7(8(11)12)13-9(14-10)6(4)3/h4-7,9H,10H2,1-3H3,(H,11,12)/t4-,5-,6+,7?,9?/m0/s1
InChIKeyBIFWOLJOJAFHSS-HRMRLUHFSA-N
XLogP0.59
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid?
The IUPAC name of (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid (CID 59036439) is (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid.
What is the SMILES notation for (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid?
The canonical SMILES for (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid is C[C@H]1[C@H](C)C(C(=O)O)OC(ON)[C@@H]1C.
What is the InChIKey of (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid?
The InChIKey is BIFWOLJOJAFHSS-HRMRLUHFSA-N. The full InChI is InChI=1S/C9H17NO4/c1-4-5(2)7(8(11)12)13-9(14-10)6(4)3/h4-7,9H,10H2,1-3H3,(H,11,12)/t4-,5-,6+,7?,9?/m0/s1.
What are the key properties of (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid?
(3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid has a molecular weight of 203.24 g/mol, XLogP of 0.59, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-6-aminooxy-3,4,5-trimethyloxane-2-carboxylic acid is sourced from PubChem (CID 59036439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).