methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C39H51NO9 — CID 102009425

About methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 102009425) has the molecular formula C39H51NO9 and a molecular weight of 677.84 g/mol. Its IUPAC name is methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

• Compound Name: methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• PubChem CID: 102009425
• Molecular Formula: C39H51NO9
• Molecular Weight: 677.84 g/mol
• Exact Mass: 677.36
• IUPAC Name: methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
• SMILES: COC(=O)[C@H](CCCC[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C39H51NO9/c1-39(2,3)49-38(43)40-31(37(42)44-4)22-14-15-23-32-34(45-25-28-16-8-5-9-17-28)36(47-27-30-20-12-7-13-21-30)35(33(24-41)48-32)46-26-29-18-10-6-11-19-29/h5-13,16-21,31-36,41H,14-15,22-27H2,1-4H3,(H,40,43)/t31-,32+,33+,34-,35-,36+/m0/s1
• InChIKey: LXCASSSYCWSVBS-OFLUCUDDSA-N
• XLogP: 6.13
• TPSA: 121.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.84
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The IUPAC name of methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 102009425) is methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

What is the SMILES notation for methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The canonical SMILES for methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is COC(=O)[C@H](CCCC[C@H]1O[C@H](CO)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

The InChIKey is LXCASSSYCWSVBS-OFLUCUDDSA-N. The full InChI is InChI=1S/C39H51NO9/c1-39(2,3)49-38(43)40-31(37(42)44-4)22-14-15-23-32-34(45-25-28-16-8-5-9-17-28)36(47-27-30-20-12-7-13-21-30)35(33(24-41)48-32)46-26-29-18-10-6-11-19-29/h5-13,16-21,31-36,41H,14-15,22-27H2,1-4H3,(H,40,43)/t31-,32+,33+,34-,35-,36+/m0/s1.

What are the key properties of methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?

methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 677.84 g/mol, XLogP of 6.13, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-6-[(2R,3S,4R,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)oxan-2-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 102009425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).