trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane

C26H36O5S2 — CID 10696477

IUPACtrans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane
SMILESc1ccc(CSC[C@@H]2OCCOCCOCCOCCO[C@H]2CSCc2ccccc2)cc1
InChIInChI=1S/C26H36O5S2/c1-3-7-23(8-4-1)19-32-21-25-26(22-33-20-24-9-5-2-6-10-24)31-18-16-29-14-12-27-11-13-28-15-17-30-25/h1-10,25-26H,11-22H2/t25-,26-/m0/s1
InChIKeyQFXHKOXGKOSWBA-UIOOFZCWSA-N
MW492.70 g/mol
LogP4.69
Rot. Bonds8

About trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane

trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane (PubChem CID 10696477) has the molecular formula C26H36O5S2 and a molecular weight of 492.70 g/mol. Its IUPAC name is trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane.

Molecular Properties

Compound Nametrans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane
PubChem CID10696477
Molecular FormulaC26H36O5S2
Molecular Weight492.70 g/mol
Exact Mass492.20
IUPAC Nametrans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane
SMILESc1ccc(CSC[C@@H]2OCCOCCOCCOCCO[C@H]2CSCc2ccccc2)cc1
InChIInChI=1S/C26H36O5S2/c1-3-7-23(8-4-1)19-32-21-25-26(22-33-20-24-9-5-2-6-10-24)31-18-16-29-14-12-27-11-13-28-15-17-30-25/h1-10,25-26H,11-22H2/t25-,26-/m0/s1
InChIKeyQFXHKOXGKOSWBA-UIOOFZCWSA-N
XLogP4.69
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.70
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane 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 trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane?
The IUPAC name of trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane (CID 10696477) is trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane.
What is the SMILES notation for trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane?
The canonical SMILES for trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane is c1ccc(CSC[C@@H]2OCCOCCOCCOCCO[C@H]2CSCc2ccccc2)cc1.
What is the InChIKey of trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane?
The InChIKey is QFXHKOXGKOSWBA-UIOOFZCWSA-N. The full InChI is InChI=1S/C26H36O5S2/c1-3-7-23(8-4-1)19-32-21-25-26(22-33-20-24-9-5-2-6-10-24)31-18-16-29-14-12-27-11-13-28-15-17-30-25/h1-10,25-26H,11-22H2/t25-,26-/m0/s1.
What are the key properties of trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane?
trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane has a molecular weight of 492.70 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3R)-2,3-bis(benzylsulfanylmethyl)-1,4,7,10,13-pentaoxacyclopentadecane is sourced from PubChem (CID 10696477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).