[4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate

C38H49F5O5S3 — CID 56628149

IUPAC[4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate
SMILESCSCC(=O)Oc1ccc(C2(C)CCc3cc(OC(=O)CSC)ccc3C2(C=O)CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C38H49F5O5S3/c1-35(29-12-14-30(15-13-29)47-33(45)25-49-2)21-18-28-24-31(48-34(46)26-50-3)16-17-32(28)36(35,27-44)19-9-7-5-4-6-8-10-22-51-23-11-20-37(39,40)38(41,42)43/h12-17,24,27H,4-11,18-23,25-26H2,1-3H3
InChIKeyHIAIFTSRPXTBQR-UHFFFAOYSA-N
MW777.00 g/mol
LogP10.40
Rot. Bonds22

About [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate

[4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate (PubChem CID 56628149) has the molecular formula C38H49F5O5S3 and a molecular weight of 777.00 g/mol. Its IUPAC name is [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate.

Molecular Properties

Compound Name[4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate
PubChem CID56628149
Molecular FormulaC38H49F5O5S3
Molecular Weight777.00 g/mol
Exact Mass776.27
IUPAC Name[4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate
SMILESCSCC(=O)Oc1ccc(C2(C)CCc3cc(OC(=O)CSC)ccc3C2(C=O)CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C38H49F5O5S3/c1-35(29-12-14-30(15-13-29)47-33(45)25-49-2)21-18-28-24-31(48-34(46)26-50-3)16-17-32(28)36(35,27-44)19-9-7-5-4-6-8-10-22-51-23-11-20-37(39,40)38(41,42)43/h12-17,24,27H,4-11,18-23,25-26H2,1-3H3
InChIKeyHIAIFTSRPXTBQR-UHFFFAOYSA-N
XLogP10.40
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.00
LogP ≤ 510.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl (1S,4aS,10aR)-6-(2-fluoropropanoyloxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 122178032
[(7R,8R,9S,13S,14S,17S)-17-acetyloxy-13-methyl-7-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 134991036
[4-[2-methyl-6-(2-methylsulfinylpropanoyloxy)-1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3,4-dihydro-1H-naphthalen-2-yl]phenyl] 2-methylsulfinylpropanoate
CID 20130137
[4-[2-methyl-6-(2-methylsulfinylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-3,4-dihydro-1H-naphthalen-2-yl]phenyl] 2-methylsulfinylacetate
CID 20130140
[4-[2-methyl-6-(2-methylsulfanylpropanoyloxy)-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-1H-naphthalen-2-yl]phenyl] 2-methylsulfanylpropanoate
CID 20130144
[4-[2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydro-1H-naphthalen-2-yl]phenyl] 2-methylsulfanylacetate
CID 20130146
octan-2-yl 6-[(1S)-4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohex-3-ene-1-carbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 20632171
[(2S)-octan-2-yl] 6-[4-(5,5,6,6,7,7,8,8,8-nonafluorooctyl)cyclohexanecarbonyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 20632173
[4-[3-Oxo-3-(1,1,1-trifluorohexan-2-yloxy)propyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 20661134
(8S,9R,11S,13S,14S)-3-hydroxy-13-methyl-11-[4-[5-(4,4,5,5,5-pentafluoropentylsulfanyl)pentoxy]phenyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 21138149
[4-[3-oxo-3-[(2R)-1,1,1-trifluoro-4-methoxybutan-2-yl]oxyprop-1-enyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 53966141
[4-[3-Oxo-3-(1,1,1-trifluoro-4-methoxybutan-2-yl)oxyprop-1-enyl]phenyl] 6-decoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 53966142

Frequently Asked Questions

What is the IUPAC name of [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate?
The IUPAC name of [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate (CID 56628149) is [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate.
What is the SMILES notation for [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate?
The canonical SMILES for [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate is CSCC(=O)Oc1ccc(C2(C)CCc3cc(OC(=O)CSC)ccc3C2(C=O)CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate?
The InChIKey is HIAIFTSRPXTBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49F5O5S3/c1-35(29-12-14-30(15-13-29)47-33(45)25-49-2)21-18-28-24-31(48-34(46)26-50-3)16-17-32(28)36(35,27-44)19-9-7-5-4-6-8-10-22-51-23-11-20-37(39,40)38(41,42)43/h12-17,24,27H,4-11,18-23,25-26H2,1-3H3.
What are the key properties of [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate?
[4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate has a molecular weight of 777.00 g/mol, XLogP of 10.40, 22 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-formyl-2-methyl-6-(2-methylsulfanylacetyl)oxy-1-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-3,4-dihydronaphthalen-2-yl]phenyl] 2-methylsulfanylacetate is sourced from PubChem (CID 56628149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).