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

C31H39F5O4S — CID 12043772

IUPAC10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
SMILESC[C@@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C31H39F5O4S/c1-29(22-12-14-23(37)15-13-22)20-41-27-19-24(38)16-17-25(27)26(29)11-7-5-3-2-4-6-9-21(28(39)40)10-8-18-30(32,33)31(34,35)36/h12-17,19,21,26,37-38H,2-11,18,20H2,1H3,(H,39,40)/t21?,26-,29-/m0/s1
InChIKeyLVLWWPLSSKDAMU-PQGHEOKESA-N
MW602.71 g/mol
LogP9.43
Rot. Bonds15

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

10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid (PubChem CID 12043772) has the molecular formula C31H39F5O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid.

Molecular Properties

Compound Name10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
PubChem CID12043772
Molecular FormulaC31H39F5O4S
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC Name10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid
SMILESC[C@@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C31H39F5O4S/c1-29(22-12-14-23(37)15-13-22)20-41-27-19-24(38)16-17-25(27)26(29)11-7-5-3-2-4-6-9-21(28(39)40)10-8-18-30(32,33)31(34,35)36/h12-17,19,21,26,37-38H,2-11,18,20H2,1H3,(H,39,40)/t21?,26-,29-/m0/s1
InChIKeyLVLWWPLSSKDAMU-PQGHEOKESA-N
XLogP9.43
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.71
LogP ≤ 59.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The IUPAC name of 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid (CID 12043772) is 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid.
What is the SMILES notation for 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The canonical SMILES for 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid is C[C@@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@@H]1CCCCCCCCC(CCCC(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
The InChIKey is LVLWWPLSSKDAMU-PQGHEOKESA-N. The full InChI is InChI=1S/C31H39F5O4S/c1-29(22-12-14-23(37)15-13-22)20-41-27-19-24(38)16-17-25(27)26(29)11-7-5-3-2-4-6-9-21(28(39)40)10-8-18-30(32,33)31(34,35)36/h12-17,19,21,26,37-38H,2-11,18,20H2,1H3,(H,39,40)/t21?,26-,29-/m0/s1.
What are the key properties of 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid?
10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid has a molecular weight of 602.71 g/mol, XLogP of 9.43, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3R,4R)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(4,4,5,5,5-pentafluoropentyl)decanoic acid is sourced from PubChem (CID 12043772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).