dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

C36H47F5O6S — CID 12043775

IUPACdimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESCOC(=O)C(CCCCCCCC[C@@H]1c2ccc(OC)cc2SC[C@]1(C)c1ccc(OC)cc1)(CCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C36H47F5O6S/c1-33(25-14-16-26(44-2)17-15-25)24-48-30-23-27(45-3)18-19-28(30)29(33)13-10-8-6-7-9-11-20-34(31(42)46-4,32(43)47-5)21-12-22-35(37,38)36(39,40)41/h14-19,23,29H,6-13,20-22,24H2,1-5H3/t29-,33-/m1/s1
InChIKeyZKKZWRZHIJIJHX-CYTLCNBWSA-N
MW702.82 g/mol
LogP9.67
Rot. Bonds18

About dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (PubChem CID 12043775) has the molecular formula C36H47F5O6S and a molecular weight of 702.82 g/mol. Its IUPAC name is dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
PubChem CID12043775
Molecular FormulaC36H47F5O6S
Molecular Weight702.82 g/mol
Exact Mass702.30
IUPAC Namedimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESCOC(=O)C(CCCCCCCC[C@@H]1c2ccc(OC)cc2SC[C@]1(C)c1ccc(OC)cc1)(CCCC(F)(F)C(F)(F)F)C(=O)OC
InChIInChI=1S/C36H47F5O6S/c1-33(25-14-16-26(44-2)17-15-25)24-48-30-23-27(45-3)18-19-28(30)29(33)13-10-8-6-7-9-11-20-34(31(42)46-4,32(43)47-5)21-12-22-35(37,38)36(39,40)41/h14-19,23,29H,6-13,20-22,24H2,1-5H3/t29-,33-/m1/s1
InChIKeyZKKZWRZHIJIJHX-CYTLCNBWSA-N
XLogP9.67
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The IUPAC name of dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (CID 12043775) is dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.
What is the SMILES notation for dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The canonical SMILES for dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is COC(=O)C(CCCCCCCC[C@@H]1c2ccc(OC)cc2SC[C@]1(C)c1ccc(OC)cc1)(CCCC(F)(F)C(F)(F)F)C(=O)OC.
What is the InChIKey of dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The InChIKey is ZKKZWRZHIJIJHX-CYTLCNBWSA-N. The full InChI is InChI=1S/C36H47F5O6S/c1-33(25-14-16-26(44-2)17-15-25)24-48-30-23-27(45-3)18-19-28(30)29(33)13-10-8-6-7-9-11-20-34(31(42)46-4,32(43)47-5)21-12-22-35(37,38)36(39,40)41/h14-19,23,29H,6-13,20-22,24H2,1-5H3/t29-,33-/m1/s1.
What are the key properties of dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate has a molecular weight of 702.82 g/mol, XLogP of 9.67, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[8-[(3S,4S)-7-methoxy-3-(4-methoxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]octyl]-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is sourced from PubChem (CID 12043775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).