2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol

C16H25NO5 — CID 123753142

IUPAC2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol
SMILESCONC(CCc1ccccc1)CC1OCC(O)C(O)C1O
InChIInChI=1S/C16H25NO5/c1-21-17-12(8-7-11-5-3-2-4-6-11)9-14-16(20)15(19)13(18)10-22-14/h2-6,12-20H,7-10H2,1H3
InChIKeyGKVYNCAJIXKURZ-UHFFFAOYSA-N
MW311.38 g/mol
LogP0.01
Rot. Bonds7

About 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol

2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol (PubChem CID 123753142) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol
PubChem CID123753142
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol
SMILESCONC(CCc1ccccc1)CC1OCC(O)C(O)C1O
InChIInChI=1S/C16H25NO5/c1-21-17-12(8-7-11-5-3-2-4-6-11)9-14-16(20)15(19)13(18)10-22-14/h2-6,12-20H,7-10H2,1H3
InChIKeyGKVYNCAJIXKURZ-UHFFFAOYSA-N
XLogP0.01
TPSA91.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 50.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol?
The IUPAC name of 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol (CID 123753142) is 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol.
What is the SMILES notation for 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol?
The canonical SMILES for 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol is CONC(CCc1ccccc1)CC1OCC(O)C(O)C1O.
What is the InChIKey of 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol?
The InChIKey is GKVYNCAJIXKURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-21-17-12(8-7-11-5-3-2-4-6-11)9-14-16(20)15(19)13(18)10-22-14/h2-6,12-20H,7-10H2,1H3.
What are the key properties of 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol?
2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol has a molecular weight of 311.38 g/mol, XLogP of 0.01, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methoxyamino)-4-phenylbutyl]oxane-3,4,5-triol is sourced from PubChem (CID 123753142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).