methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate

C32H41F5O4S — CID 58666045

IUPACmethyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H41F5O4S/c1-30(24-14-12-23(13-15-24)29(39)40-2)22-41-28-21-25(38)16-17-26(28)27(30)11-8-6-4-3-5-7-9-19-42-20-10-18-31(33,34)32(35,36)37/h12-17,21,27,38H,3-11,18-20,22H2,1-2H3/t27-,30-/m1/s1
InChIKeyFNNWTQUWTLCROJ-POURPWNDSA-N
MW616.73 g/mol
LogP9.44
Rot. Bonds16

About methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate

methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate (PubChem CID 58666045) has the molecular formula C32H41F5O4S and a molecular weight of 616.73 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
PubChem CID58666045
Molecular FormulaC32H41F5O4S
Molecular Weight616.73 g/mol
Exact Mass616.26
IUPAC Namemethyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C32H41F5O4S/c1-30(24-14-12-23(13-15-24)29(39)40-2)22-41-28-21-25(38)16-17-26(28)27(30)11-8-6-4-3-5-7-9-19-42-20-10-18-31(33,34)32(35,36)37/h12-17,21,27,38H,3-11,18-20,22H2,1-2H3/t27-,30-/m1/s1
InChIKeyFNNWTQUWTLCROJ-POURPWNDSA-N
XLogP9.44
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.73
LogP ≤ 59.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
The IUPAC name of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate (CID 58666045) is methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate is COC(=O)c1ccc([C@@]2(C)COc3cc(O)ccc3[C@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
The InChIKey is FNNWTQUWTLCROJ-POURPWNDSA-N. The full InChI is InChI=1S/C32H41F5O4S/c1-30(24-14-12-23(13-15-24)29(39)40-2)22-41-28-21-25(38)16-17-26(28)27(30)11-8-6-4-3-5-7-9-19-42-20-10-18-31(33,34)32(35,36)37/h12-17,21,27,38H,3-11,18-20,22H2,1-2H3/t27-,30-/m1/s1.
What are the key properties of methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate has a molecular weight of 616.73 g/mol, XLogP of 9.44, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-7-hydroxy-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate is sourced from PubChem (CID 58666045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).