tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C82H109N3O22 — CID 159927813

About tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 159927813) has the molecular formula C82H109N3O22 and a molecular weight of 1488.77 g/mol. Its IUPAC name is tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 159927813
• Molecular Formula: C82H109N3O22
• Molecular Weight: 1488.77 g/mol
• Exact Mass: 1487.75
• IUPAC Name: tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](COC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C)O)NC(=O)OC(C)(C)C.C[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.C[C@H]1OC(=O)[C@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C28H39NO8.2C27H35NO7/c1-20(30)25(36-17-22-14-10-7-11-15-22)24(35-16-21-12-8-6-9-13-21)19-34-18-23(26(31)33-5)29-27(32)37-28(2,3)4;2*1-19-24(33-16-21-13-9-6-10-14-21)23(32-15-20-11-7-5-8-12-20)18-31-17-22(25(29)34-19)28-26(30)35-27(2,3)4/h6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32);2*5-14,19,22-24H,15-18H2,1-4H3,(H,28,30)/t20-,23+,24+,25+;19-,22+,23+,24+;19-,22-,23+,24+/m111/s1
• InChIKey: NZGDDLDYAHMXCL-LFWMWVAWSA-N
• XLogP: 11.65
• TPSA: 297.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 28
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.77
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 159927813) is tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](COC[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@@H](C)O)NC(=O)OC(C)(C)C.C[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.C[C@H]1OC(=O)[C@H](NC(=O)OC(C)(C)C)COC[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is NZGDDLDYAHMXCL-LFWMWVAWSA-N. The full InChI is InChI=1S/C28H39NO8.2C27H35NO7/c1-20(30)25(36-17-22-14-10-7-11-15-22)24(35-16-21-12-8-6-9-13-21)19-34-18-23(26(31)33-5)29-27(32)37-28(2,3)4;2*1-19-24(33-16-21-13-9-6-10-14-21)23(32-15-20-11-7-5-8-12-20)18-31-17-22(25(29)34-19)28-26(30)35-27(2,3)4/h6-15,20,23-25,30H,16-19H2,1-5H3,(H,29,32);2*5-14,19,22-24H,15-18H2,1-4H3,(H,28,30)/t20-,23+,24+,25+;19-,22+,23+,24+;19-,22-,23+,24+/m111/s1.

What are the key properties of tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 1488.77 g/mol, XLogP of 11.65, 28 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3S,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;tert-butyl N-[(3R,7S,8S,9R)-9-methyl-2-oxo-7,8-bis(phenylmethoxy)-1,5-dioxonan-3-yl]carbamate;methyl (2S)-3-[(2S,3S,4R)-4-hydroxy-2,3-bis(phenylmethoxy)pentoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 159927813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).