5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol

C41H48ClIO6 — CID 90308358

About 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol

5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol (PubChem CID 90308358) has the molecular formula C41H48ClIO6 and a molecular weight of 799.19 g/mol. Its IUPAC name is 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol.

Molecular Properties

• Compound Name: 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
• PubChem CID: 90308358
• Molecular Formula: C41H48ClIO6
• Molecular Weight: 799.19 g/mol
• Exact Mass: 798.22
• IUPAC Name: 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol
• SMILES: CCOc1ccc(Cc2cc([C@@H]3O[C@H](COCCCCCI)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(O)cc2Cl)cc1
• InChI: InChI=1S/C41H48ClIO6/c1-3-46-34-19-17-30(18-20-34)23-33-24-35(37(44)25-36(33)42)40-41(48-27-32-15-9-5-10-16-32)39(47-26-31-13-7-4-8-14-31)29(2)38(49-40)28-45-22-12-6-11-21-43/h4-5,7-10,13-20,24-25,29,38-41,44H,3,6,11-12,21-23,26-28H2,1-2H3/t29-,38-,39+,40+,41?/m1/s1
• InChIKey: FPHWXXJMCBNZDZ-WNVXFGJQSA-N
• XLogP: 9.90
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.19
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol?

The IUPAC name of 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol (CID 90308358) is 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol.

What is the SMILES notation for 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol?

The canonical SMILES for 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol is CCOc1ccc(Cc2cc([C@@H]3O[C@H](COCCCCCI)[C@@H](C)[C@H](OCc4ccccc4)C3OCc3ccccc3)c(O)cc2Cl)cc1.

What is the InChIKey of 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol?

The InChIKey is FPHWXXJMCBNZDZ-WNVXFGJQSA-N. The full InChI is InChI=1S/C41H48ClIO6/c1-3-46-34-19-17-30(18-20-34)23-33-24-35(37(44)25-36(33)42)40-41(48-27-32-15-9-5-10-16-32)39(47-26-31-13-7-4-8-14-31)29(2)38(49-40)28-45-22-12-6-11-21-43/h4-5,7-10,13-20,24-25,29,38-41,44H,3,6,11-12,21-23,26-28H2,1-2H3/t29-,38-,39+,40+,41?/m1/s1.

What are the key properties of 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol?

5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol has a molecular weight of 799.19 g/mol, XLogP of 9.90, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-[(4-ethoxyphenyl)methyl]-2-[(2S,3R,4S,5R,6S)-6-(5-iodopentoxymethyl)-5-methyl-3,4-bis(phenylmethoxy)oxan-2-yl]phenol is sourced from PubChem (CID 90308358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).