2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane

C54H90O2S — CID 70457107

IUPAC2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane
SMILESc1ccc(CC(CCCCCCCCCCCCCCSCCCCCCCCCCCCCCC(Cc2ccccc2)C2CCCCO2)C2CCCCO2)cc1
InChIInChI=1S/C54H90O2S/c1(5-9-13-17-27-39-51(53-41-29-31-43-55-53)47-49-35-23-21-24-36-49)3-7-11-15-19-33-45-57-46-34-20-16-12-8-4-2-6-10-14-18-28-40-52(54-42-30-32-44-56-54)48-50-37-25-22-26-38-50/h21-26,35-38,51-54H,1-20,27-34,39-48H2
InChIKeyFXUPYWHMDVGGDE-UHFFFAOYSA-N
MW803.38 g/mol
LogP16.72
Rot. Bonds36

About 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane

2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane (PubChem CID 70457107) has the molecular formula C54H90O2S and a molecular weight of 803.38 g/mol. Its IUPAC name is 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane.

Molecular Properties

Compound Name2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane
PubChem CID70457107
Molecular FormulaC54H90O2S
Molecular Weight803.38 g/mol
Exact Mass802.67
IUPAC Name2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane
SMILESc1ccc(CC(CCCCCCCCCCCCCCSCCCCCCCCCCCCCCC(Cc2ccccc2)C2CCCCO2)C2CCCCO2)cc1
InChIInChI=1S/C54H90O2S/c1(5-9-13-17-27-39-51(53-41-29-31-43-55-53)47-49-35-23-21-24-36-49)3-7-11-15-19-33-45-57-46-34-20-16-12-8-4-2-6-10-14-18-28-40-52(54-42-30-32-44-56-54)48-50-37-25-22-26-38-50/h21-26,35-38,51-54H,1-20,27-34,39-48H2
InChIKeyFXUPYWHMDVGGDE-UHFFFAOYSA-N
XLogP16.72
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.38
LogP ≤ 516.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane with MolForge

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Related Compounds

2-[12-[11-(oxolan-2-yl)-12-phenyldodecyl]sulfanyl-1-phenyldodecan-2-yl]oxolane
CID 70456874
2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane
CID 70457006
1-(oxolan-2-yl)-2-phenylethanol
CID 65331018
2-[15-(1-cyclopropyl-2-phenylethyl)sulfanylpentadecyl]oxolane
CID 70456287
(2R)-2-[(1R)-1-iodo-4-phenylbutyl]oxolane
CID 11461659
N-[(1R)-1-[(2S)-oxolan-2-yl]-2-phenylethyl]propan-2-amine
CID 125486098
N-[(1S)-1-[(2S)-oxolan-2-yl]-2-phenylethyl]cyclopropanamine
CID 125485962
(2R)-2-(1-bromo-3-phenylpropyl)oxolane
CID 139247608
(2R)-2-amino-N-[1-(oxolan-2-yl)ethyl]-3-phenylpropanamide
CID 78985428
2-[1-cyclopentyl-6-[6-cyclopentyl-6-(oxolan-2-yl)hexyl]sulfanylhexyl]oxolane;2-[3-methyl-9-[7-methyl-6-(oxan-2-yl)nonyl]sulfanylnonan-4-yl]oxane
CID 88748980
1-(oxan-2-yl)-3-phenyl-N-propylpropan-1-amine
CID 115794372
methyl 2-(oxan-2-yl)-4-phenylbutanoate
CID 175424806

Frequently Asked Questions

What is the IUPAC name of 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane?
The IUPAC name of 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane (CID 70457107) is 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane.
What is the SMILES notation for 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane?
The canonical SMILES for 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane is c1ccc(CC(CCCCCCCCCCCCCCSCCCCCCCCCCCCCCC(Cc2ccccc2)C2CCCCO2)C2CCCCO2)cc1.
What is the InChIKey of 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane?
The InChIKey is FXUPYWHMDVGGDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H90O2S/c1(5-9-13-17-27-39-51(53-41-29-31-43-55-53)47-49-35-23-21-24-36-49)3-7-11-15-19-33-45-57-46-34-20-16-12-8-4-2-6-10-14-18-28-40-52(54-42-30-32-44-56-54)48-50-37-25-22-26-38-50/h21-26,35-38,51-54H,1-20,27-34,39-48H2.
What are the key properties of 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane?
2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane has a molecular weight of 803.38 g/mol, XLogP of 16.72, 36 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[16-[15-(oxan-2-yl)-16-phenylhexadecyl]sulfanyl-1-phenylhexadecan-2-yl]oxane is sourced from PubChem (CID 70457107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).