ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate

C33H43F5O4S — CID 12043771

IUPACethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
SMILESCCOC(=O)C(CCCCCCCC[C@H]1c2ccc(O)cc2SC[C@@]1(C)c1ccc(O)cc1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H43F5O4S/c1-3-42-30(41)23(12-10-20-32(34,35)33(36,37)38)11-8-6-4-5-7-9-13-28-27-19-18-26(40)21-29(27)43-22-31(28,2)24-14-16-25(39)17-15-24/h14-19,21,23,28,39-40H,3-13,20,22H2,1-2H3/t23?,28-,31-/m0/s1
InChIKeyODUAWOUBQGJTFZ-DBZZRVTNSA-N
MW630.76 g/mol
LogP9.91
Rot. Bonds16

About ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate

ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate (PubChem CID 12043771) has the molecular formula C33H43F5O4S and a molecular weight of 630.76 g/mol. Its IUPAC name is ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate.

Molecular Properties

Compound Nameethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
PubChem CID12043771
Molecular FormulaC33H43F5O4S
Molecular Weight630.76 g/mol
Exact Mass630.28
IUPAC Nameethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate
SMILESCCOC(=O)C(CCCCCCCC[C@H]1c2ccc(O)cc2SC[C@@]1(C)c1ccc(O)cc1)CCCC(F)(F)C(F)(F)F
InChIInChI=1S/C33H43F5O4S/c1-3-42-30(41)23(12-10-20-32(34,35)33(36,37)38)11-8-6-4-5-7-9-13-28-27-19-18-26(40)21-29(27)43-22-31(28,2)24-14-16-25(39)17-15-24/h14-19,21,23,28,39-40H,3-13,20,22H2,1-2H3/t23?,28-,31-/m0/s1
InChIKeyODUAWOUBQGJTFZ-DBZZRVTNSA-N
XLogP9.91
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.76
LogP ≤ 59.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
The IUPAC name of ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate (CID 12043771) is ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate.
What is the SMILES notation for ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
The canonical SMILES for ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate is CCOC(=O)C(CCCCCCCC[C@H]1c2ccc(O)cc2SC[C@@]1(C)c1ccc(O)cc1)CCCC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
The InChIKey is ODUAWOUBQGJTFZ-DBZZRVTNSA-N. The full InChI is InChI=1S/C33H43F5O4S/c1-3-42-30(41)23(12-10-20-32(34,35)33(36,37)38)11-8-6-4-5-7-9-13-28-27-19-18-26(40)21-29(27)43-22-31(28,2)24-14-16-25(39)17-15-24/h14-19,21,23,28,39-40H,3-13,20,22H2,1-2H3/t23?,28-,31-/m0/s1.
What are the key properties of ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate?
ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate has a molecular weight of 630.76 g/mol, XLogP of 9.91, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoate is sourced from PubChem (CID 12043771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).