(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene

C33H45F5O3S — CID 59109996

IUPAC(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H45F5O3S/c1-25-13-15-26(16-14-25)31(2)23-40-30-22-27(41-24-39-3)17-18-28(30)29(31)12-9-7-5-4-6-8-10-20-42-21-11-19-32(34,35)33(36,37)38/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3/t29-,31-/m1/s1
InChIKeyVQKMJGPECCOTBM-BVRKHOPBSA-N
MW616.78 g/mol
LogP10.24
Rot. Bonds18

About (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene

(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene (PubChem CID 59109996) has the molecular formula C33H45F5O3S and a molecular weight of 616.78 g/mol. Its IUPAC name is (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene.

Molecular Properties

Compound Name(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene
PubChem CID59109996
Molecular FormulaC33H45F5O3S
Molecular Weight616.78 g/mol
Exact Mass616.30
IUPAC Name(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H45F5O3S/c1-25-13-15-26(16-14-25)31(2)23-40-30-22-27(41-24-39-3)17-18-28(30)29(31)12-9-7-5-4-6-8-10-20-42-21-11-19-32(34,35)33(36,37)38/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3/t29-,31-/m1/s1
InChIKeyVQKMJGPECCOTBM-BVRKHOPBSA-N
XLogP10.24
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.78
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

CID 44414148
CID 44414148
(3S)-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3,4-dihydro-2H-chromene
CID 67243467
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfinyl)nonyl]-2,3-dihydro-4H-benzopyran
CID 9829958
(3RS,4RS)-7-Methoxymethyloxy-3-[4-(methoxymethyloxy)phenyl]-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylthio)nonyl]-2,3-dihydro-4H-benzopyran
CID 15481761
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylthio)nonyl]-2,3-dihydro-4H-benzopyran
CID 15481762
Methyl 9,9,10,10,10-pentafluoro-2-[8-[7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]octyl]decanoate
CID 18544026
Ethyl 11-[3-ethyl-7-(methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-2,4-dihydrochromen-4-yl]-2-(7,7,8,8,8-pentafluorooctyl)undecanoate
CID 18546270
ethyl 10-[(3RS,4RS)-7-(methoxymethoxy)-3-(4-methoxymethoxyphenyl)-3-methylchroman-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoate
CID 18546290
(3RS,4RS)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-4-(4-(3-(2-(4,4,5,5,5-pentafluoropentylthio)ethoxy)-(R)-2-hydroxypropyloxy)phenyl)chroman
CID 20599263
7-methoxymethoxy-3-(4-methoxymethoxyphenyl)-3-methyl-4-(4-(3-(2-(4,4,5,5,5-pentafluoropentylthio)ethoxy)-(R)-2-hydroxypropyloxy)phenyl)chroman
CID 20599264
1-[4-[7-(Methoxymethoxy)-3-[4-(methoxymethoxy)phenyl]-3-methyl-2,4-dihydrochromen-4-yl]phenoxy]-3-[2-(4,4,5,5,5-pentafluoropentylsulfanyl)ethoxy]propan-2-ol
CID 22033042
5-[7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrochromen-4-yl]-N-methyl-N-[3-(4,4,5,5,5-pentafluoropentylsulfanyl)propyl]pentan-1-amine
CID 22033051

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
The IUPAC name of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene (CID 59109996) is (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene.
What is the SMILES notation for (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
The canonical SMILES for (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene is COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
The InChIKey is VQKMJGPECCOTBM-BVRKHOPBSA-N. The full InChI is InChI=1S/C33H45F5O3S/c1-25-13-15-26(16-14-25)31(2)23-40-30-22-27(41-24-39-3)17-18-28(30)29(31)12-9-7-5-4-6-8-10-20-42-21-11-19-32(34,35)33(36,37)38/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3/t29-,31-/m1/s1.
What are the key properties of (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene?
(3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene has a molecular weight of 616.78 g/mol, XLogP of 10.24, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-7-(methoxymethoxy)-3-methyl-3-(4-methylphenyl)-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromene is sourced from PubChem (CID 59109996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).