[(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate

C49H63FO7S2 — CID 162467731

IUPAC[(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
SMILESCCCCCCCCOc1ccc(CSC(SCc2ccc(OCCCCCCCC)cc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H](O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C49H63FO7S2/c1-3-5-7-9-11-19-33-54-42-29-25-38(26-30-42)36-58-49(59-37-39-27-31-43(32-28-39)55-34-20-12-10-8-6-4-2)45(50)46(57-48(53)41-23-17-14-18-24-41)44(51)35-56-47(52)40-21-15-13-16-22-40/h13-18,21-32,44-46,49,51H,3-12,19-20,33-37H2,1-2H3/t44-,45+,46-/m1/s1
InChIKeyDXBHJZUSRWULEA-ZUYNZICMSA-N
MW847.17 g/mol
LogP12.44
Rot. Bonds30

About [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate

[(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate (PubChem CID 162467731) has the molecular formula C49H63FO7S2 and a molecular weight of 847.17 g/mol. Its IUPAC name is [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
PubChem CID162467731
Molecular FormulaC49H63FO7S2
Molecular Weight847.17 g/mol
Exact Mass846.40
IUPAC Name[(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate
SMILESCCCCCCCCOc1ccc(CSC(SCc2ccc(OCCCCCCCC)cc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H](O)COC(=O)c2ccccc2)cc1
InChIInChI=1S/C49H63FO7S2/c1-3-5-7-9-11-19-33-54-42-29-25-38(26-30-42)36-58-49(59-37-39-27-31-43(32-28-39)55-34-20-12-10-8-6-4-2)45(50)46(57-48(53)41-23-17-14-18-24-41)44(51)35-56-47(52)40-21-15-13-16-22-40/h13-18,21-32,44-46,49,51H,3-12,19-20,33-37H2,1-2H3/t44-,45+,46-/m1/s1
InChIKeyDXBHJZUSRWULEA-ZUYNZICMSA-N
XLogP12.44
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds30
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 512.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate?
The IUPAC name of [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate (CID 162467731) is [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate.
What is the SMILES notation for [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate?
The canonical SMILES for [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate is CCCCCCCCOc1ccc(CSC(SCc2ccc(OCCCCCCCC)cc2)[C@@H](F)[C@H](OC(=O)c2ccccc2)[C@H](O)COC(=O)c2ccccc2)cc1.
What is the InChIKey of [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate?
The InChIKey is DXBHJZUSRWULEA-ZUYNZICMSA-N. The full InChI is InChI=1S/C49H63FO7S2/c1-3-5-7-9-11-19-33-54-42-29-25-38(26-30-42)36-58-49(59-37-39-27-31-43(32-28-39)55-34-20-12-10-8-6-4-2)45(50)46(57-48(53)41-23-17-14-18-24-41)44(51)35-56-47(52)40-21-15-13-16-22-40/h13-18,21-32,44-46,49,51H,3-12,19-20,33-37H2,1-2H3/t44-,45+,46-/m1/s1.
What are the key properties of [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate?
[(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate has a molecular weight of 847.17 g/mol, XLogP of 12.44, 30 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-benzoyloxy-4-fluoro-2-hydroxy-5,5-bis[(4-octoxyphenyl)methylsulfanyl]pentyl] benzoate is sourced from PubChem (CID 162467731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).