[3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate

C59H53F3O11S — CID 175999130

IUPAC[3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate
SMILESCc1ccc(SC2OC(C)C(OCc3ccc4ccccc4c3)C(OCc3ccccc3)C2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2C(F)(F)F)cc1
InChIInChI=1S/C59H53F3O11S/c1-37-27-31-46(32-28-37)74-58-53(52(67-34-39-17-7-3-8-18-39)49(38(2)69-58)66-35-40-29-30-41-19-15-16-26-45(41)33-40)73-57-48(59(60,61)62)51(72-56(65)44-24-13-6-14-25-44)50(71-55(64)43-22-11-5-12-23-43)47(70-57)36-68-54(63)42-20-9-4-10-21-42/h3-33,38,47-53,57-58H,34-36H2,1-2H3
InChIKeyMNJUDMFVMFOAMQ-UHFFFAOYSA-N
MW1027.12 g/mol
LogP11.75
Rot. Bonds17

About [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate

[3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate (PubChem CID 175999130) has the molecular formula C59H53F3O11S and a molecular weight of 1027.12 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate
PubChem CID175999130
Molecular FormulaC59H53F3O11S
Molecular Weight1027.12 g/mol
Exact Mass1026.33
IUPAC Name[3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate
SMILESCc1ccc(SC2OC(C)C(OCc3ccc4ccccc4c3)C(OCc3ccccc3)C2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2C(F)(F)F)cc1
InChIInChI=1S/C59H53F3O11S/c1-37-27-31-46(32-28-37)74-58-53(52(67-34-39-17-7-3-8-18-39)49(38(2)69-58)66-35-40-29-30-41-19-15-16-26-45(41)33-40)73-57-48(59(60,61)62)51(72-56(65)44-24-13-6-14-25-44)50(71-55(64)43-22-11-5-12-23-43)47(70-57)36-68-54(63)42-20-9-4-10-21-42/h3-33,38,47-53,57-58H,34-36H2,1-2H3
InChIKeyMNJUDMFVMFOAMQ-UHFFFAOYSA-N
XLogP11.75
TPSA125.05 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.12
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate?
The IUPAC name of [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate (CID 175999130) is [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate.
What is the SMILES notation for [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate?
The canonical SMILES for [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate is Cc1ccc(SC2OC(C)C(OCc3ccc4ccccc4c3)C(OCc3ccccc3)C2OC2OC(COC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C(OC(=O)c3ccccc3)C2C(F)(F)F)cc1.
What is the InChIKey of [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate?
The InChIKey is MNJUDMFVMFOAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H53F3O11S/c1-37-27-31-46(32-28-37)74-58-53(52(67-34-39-17-7-3-8-18-39)49(38(2)69-58)66-35-40-29-30-41-19-15-16-26-45(41)33-40)73-57-48(59(60,61)62)51(72-56(65)44-24-13-6-14-25-44)50(71-55(64)43-22-11-5-12-23-43)47(70-57)36-68-54(63)42-20-9-4-10-21-42/h3-33,38,47-53,57-58H,34-36H2,1-2H3.
What are the key properties of [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate?
[3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate has a molecular weight of 1027.12 g/mol, XLogP of 11.75, 17 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dibenzoyloxy-6-[6-methyl-2-(4-methylphenyl)sulfanyl-5-(naphthalen-2-ylmethoxy)-4-phenylmethoxyoxan-3-yl]oxy-5-(trifluoromethyl)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 175999130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).