ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate

C42H48O9 — CID 11072526

About ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate

ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate (PubChem CID 11072526) has the molecular formula C42H48O9 and a molecular weight of 696.84 g/mol. Its IUPAC name is ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate.

Molecular Properties

• Compound Name: ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate
• PubChem CID: 11072526
• Molecular Formula: C42H48O9
• Molecular Weight: 696.84 g/mol
• Exact Mass: 696.33
• IUPAC Name: ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate
• SMILES: CCOC(=O)O[C@H](C)/C=C\[C@@H](O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C42H48O9/c1-3-46-42(44)50-31(2)24-25-36(43)38-40(48-28-34-20-12-6-13-21-34)41(49-29-35-22-14-7-15-23-35)39(47-27-33-18-10-5-11-19-33)37(51-38)30-45-26-32-16-8-4-9-17-32/h4-25,31,36-41,43H,3,26-30H2,1-2H3/b25-24-/t31-,36-,37-,38+,39-,40+,41+/m1/s1
• InChIKey: ZFSSULGGBZFSSY-RILHSUBKSA-N
• XLogP: 7.21
• TPSA: 101.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.84
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate?

The IUPAC name of ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate (CID 11072526) is ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate.

What is the SMILES notation for ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate?

The canonical SMILES for ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate is CCOC(=O)O[C@H](C)/C=C\[C@@H](O)[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate?

The InChIKey is ZFSSULGGBZFSSY-RILHSUBKSA-N. The full InChI is InChI=1S/C42H48O9/c1-3-46-42(44)50-31(2)24-25-36(43)38-40(48-28-34-20-12-6-13-21-34)41(49-29-35-22-14-7-15-23-35)39(47-27-33-18-10-5-11-19-33)37(51-38)30-45-26-32-16-8-4-9-17-32/h4-25,31,36-41,43H,3,26-30H2,1-2H3/b25-24-/t31-,36-,37-,38+,39-,40+,41+/m1/s1.

What are the key properties of ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate?

ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate has a molecular weight of 696.84 g/mol, XLogP of 7.21, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl [(Z,2R,5R)-5-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]pent-3-en-2-yl] carbonate is sourced from PubChem (CID 11072526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).