[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C40H40F6O8S — CID 23242178

IUPAC[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1/C=C/CCC[C@@H](C)OC(=O)C[C@H](Sc2ccccc2)[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)/C=C/1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H40F6O8S/c1-27-16-8-4-13-21-30(53-35(48)37(50-2,39(41,42)43)28-17-9-5-10-18-28)24-25-32(33(26-34(47)52-27)55-31-22-14-7-15-23-31)54-36(49)38(51-3,40(44,45)46)29-19-11-6-12-20-29/h5-7,9-15,17-25,27,30,32-33H,4,8,16,26H2,1-3H3/b21-13+,25-24+/t27-,30+,32+,33+,37-,38-/m1/s1
InChIKeyCGGQJHBGJZJFET-AMSXQQTHSA-N
MW794.81 g/mol
LogP8.80
Rot. Bonds10

About [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 23242178) has the molecular formula C40H40F6O8S and a molecular weight of 794.81 g/mol. Its IUPAC name is [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID23242178
Molecular FormulaC40H40F6O8S
Molecular Weight794.81 g/mol
Exact Mass794.23
IUPAC Name[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCO[C@@](C(=O)O[C@H]1/C=C/CCC[C@@H](C)OC(=O)C[C@H](Sc2ccccc2)[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)/C=C/1)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C40H40F6O8S/c1-27-16-8-4-13-21-30(53-35(48)37(50-2,39(41,42)43)28-17-9-5-10-18-28)24-25-32(33(26-34(47)52-27)55-31-22-14-7-15-23-31)54-36(49)38(51-3,40(44,45)46)29-19-11-6-12-20-29/h5-7,9-15,17-25,27,30,32-33H,4,8,16,26H2,1-3H3/b21-13+,25-24+/t27-,30+,32+,33+,37-,38-/m1/s1
InChIKeyCGGQJHBGJZJFET-AMSXQQTHSA-N
XLogP8.80
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.81
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(4R,5S)-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-4,5,6,7-tetrahydro-1-benzothiophen-5-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139190999
[(2S,3R)-2-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-2,3-dihydro-1-benzothiophen-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139191000
2-Phenylsulfanylacetic acid;3,3,3-trifluoro-2-methoxy-2-phenylpropanoic acid
CID 22321028
(Triphenyl-lambda4-sulfanyl) 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69259754
3,3,3-Trifluoro-2-methoxy-2-phenylpropanoate;triphenylsulfanium
CID 87756674
[(2R,3S,12S,13R,14Z)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 153312887
[(2R,3S,12S,13R,14E)-2-methyl-16-oxo-12,13-bis[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy]-1-oxacyclohexadec-14-en-3-yl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 154032108
[4-[2-Oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]carbonylphenyl]-diphenylsulfanium
CID 171721652
[4-[2-Oxo-2-[1,1,1-trifluoro-2-(trifluoromethyl)pent-4-en-2-yl]oxyethoxy]carbonylphenyl]-diphenylsulfanium
CID 171721702
[4-[2-[1,1,1,3,3,3-Hexafluoro-2-(trifluoromethyl)propan-2-yl]oxy-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium
CID 171721725
[4-[2-Oxo-2-(1,1,1-trifluoro-2-methylpropan-2-yl)oxyethoxy]carbonylphenyl]-diphenylsulfanium
CID 171721831
[4-[2-(1,1,1,3,3,3-Hexafluoropropan-2-yloxy)-2-oxoethoxy]carbonylphenyl]-diphenylsulfanium
CID 171721886

Frequently Asked Questions

What is the IUPAC name of [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 23242178) is [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CO[C@@](C(=O)O[C@H]1/C=C/CCC[C@@H](C)OC(=O)C[C@H](Sc2ccccc2)[C@@H](OC(=O)[C@](OC)(c2ccccc2)C(F)(F)F)/C=C/1)(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is CGGQJHBGJZJFET-AMSXQQTHSA-N. The full InChI is InChI=1S/C40H40F6O8S/c1-27-16-8-4-13-21-30(53-35(48)37(50-2,39(41,42)43)28-17-9-5-10-18-28)24-25-32(33(26-34(47)52-27)55-31-22-14-7-15-23-31)54-36(49)38(51-3,40(44,45)46)29-19-11-6-12-20-29/h5-7,9-15,17-25,27,30,32-33H,4,8,16,26H2,1-3H3/b21-13+,25-24+/t27-,30+,32+,33+,37-,38-/m1/s1.
What are the key properties of [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 794.81 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S,6E,8S,9E,14R)-14-methyl-2-oxo-4-phenylsulfanyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-1-oxacyclotetradeca-6,9-dien-8-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 23242178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).