[2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

C29H32NO8- — CID 163123280

About [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate

[2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (PubChem CID 163123280) has the molecular formula C29H32NO8- and a molecular weight of 522.57 g/mol. Its IUPAC name is [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

Molecular Properties

• Compound Name: [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
• PubChem CID: 163123280
• Molecular Formula: C29H32NO8-
• Molecular Weight: 522.57 g/mol
• Exact Mass: 522.21
• IUPAC Name: [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate
• SMILES: CC(=O)OC1C(OCc2ccc(N([O-])O)cc2)OC(C)C(OCc2ccccc2)C1OCc1ccccc1
• InChI: InChI=1S/C29H32NO8/c1-20-26(34-17-22-9-5-3-6-10-22)27(35-18-23-11-7-4-8-12-23)28(38-21(2)31)29(37-20)36-19-24-13-15-25(16-14-24)30(32)33/h3-16,20,26-29,32H,17-19H2,1-2H3/q-1
• InChIKey: IXTKBCQNEOKMLU-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.57
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The IUPAC name of [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate (CID 163123280) is [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate.

What is the SMILES notation for [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The canonical SMILES for [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is CC(=O)OC1C(OCc2ccc(N([O-])O)cc2)OC(C)C(OCc2ccccc2)C1OCc1ccccc1.

What is the InChIKey of [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

The InChIKey is IXTKBCQNEOKMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32NO8/c1-20-26(34-17-22-9-5-3-6-10-22)27(35-18-23-11-7-4-8-12-23)28(38-21(2)31)29(37-20)36-19-24-13-15-25(16-14-24)30(32)33/h3-16,20,26-29,32H,17-19H2,1-2H3/q-1.

What are the key properties of [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate?

[2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate has a molecular weight of 522.57 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[4-[hydroxy(oxido)amino]phenyl]methoxy]-6-methyl-4,5-bis(phenylmethoxy)oxan-3-yl] acetate is sourced from PubChem (CID 163123280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).