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

C34H45F5O5S — CID 58666001

IUPACmethyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H45F5O5S/c1-32(26-15-13-25(14-16-26)31(40)42-3)23-43-30-22-27(44-24-41-2)17-18-28(30)29(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3/t29-,32-/m1/s1
InChIKeyRHIWYXNJMDLWCC-QLWXXVCSSA-N
MW660.79 g/mol
LogP9.72
Rot. Bonds19

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

methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate (PubChem CID 58666001) has the molecular formula C34H45F5O5S and a molecular weight of 660.79 g/mol. Its IUPAC name is methyl 4-[(3S,4S)-7-(methoxymethoxy)-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-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
PubChem CID58666001
Molecular FormulaC34H45F5O5S
Molecular Weight660.79 g/mol
Exact Mass660.29
IUPAC Namemethyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate
SMILESCOCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F
InChIInChI=1S/C34H45F5O5S/c1-32(26-15-13-25(14-16-26)31(40)42-3)23-43-30-22-27(44-24-41-2)17-18-28(30)29(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3/t29-,32-/m1/s1
InChIKeyRHIWYXNJMDLWCC-QLWXXVCSSA-N
XLogP9.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.79
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3S,4S)-7-(methoxymethoxy)-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-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate (CID 58666001) is methyl 4-[(3S,4S)-7-(methoxymethoxy)-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-(methoxymethoxy)-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-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate is COCOc1ccc2c(c1)OC[C@](C)(c1ccc(C(=O)OC)cc1)[C@@H]2CCCCCCCCCSCCCC(F)(F)C(F)(F)F.
What is the InChIKey of methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
The InChIKey is RHIWYXNJMDLWCC-QLWXXVCSSA-N. The full InChI is InChI=1S/C34H45F5O5S/c1-32(26-15-13-25(14-16-26)31(40)42-3)23-43-30-22-27(44-24-41-2)17-18-28(30)29(32)12-9-7-5-4-6-8-10-20-45-21-11-19-33(35,36)34(37,38)39/h13-18,22,29H,4-12,19-21,23-24H2,1-3H3/t29-,32-/m1/s1.
What are the key properties of methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate?
methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate has a molecular weight of 660.79 g/mol, XLogP of 9.72, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3S,4S)-7-(methoxymethoxy)-3-methyl-4-[9-(4,4,5,5,5-pentafluoropentylsulfanyl)nonyl]-2,4-dihydrochromen-3-yl]benzoate is sourced from PubChem (CID 58666001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).