10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid

C32H37F9O4S — CID 11262497

IUPAC10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C32H37F9O4S/c1-28(21-10-12-22(42)13-11-21)19-46-26-18-23(43)14-15-24(26)25(28)9-7-5-3-2-4-6-8-20(27(44)45)16-17-29(33,34)30(35,36)31(37,38)32(39,40)41/h10-15,18,20,25,42-43H,2-9,16-17,19H2,1H3,(H,44,45)/t20?,25-,28-/m1/s1
InChIKeyJRMANMBRBIFIFQ-JLJWFRADSA-N
MW688.69 g/mol
LogP10.31
Rot. Bonds16

About 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid

10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (PubChem CID 11262497) has the molecular formula C32H37F9O4S and a molecular weight of 688.69 g/mol. Its IUPAC name is 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid.

Molecular Properties

Compound Name10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
PubChem CID11262497
Molecular FormulaC32H37F9O4S
Molecular Weight688.69 g/mol
Exact Mass688.23
IUPAC Name10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid
SMILESC[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O
InChIInChI=1S/C32H37F9O4S/c1-28(21-10-12-22(42)13-11-21)19-46-26-18-23(43)14-15-24(26)25(28)9-7-5-3-2-4-6-8-20(27(44)45)16-17-29(33,34)30(35,36)31(37,38)32(39,40)41/h10-15,18,20,25,42-43H,2-9,16-17,19H2,1H3,(H,44,45)/t20?,25-,28-/m1/s1
InChIKeyJRMANMBRBIFIFQ-JLJWFRADSA-N
XLogP10.31
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.69
LogP ≤ 510.31
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-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The IUPAC name of 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid (CID 11262497) is 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid.
What is the SMILES notation for 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The canonical SMILES for 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is C[C@]1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O.
What is the InChIKey of 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
The InChIKey is JRMANMBRBIFIFQ-JLJWFRADSA-N. The full InChI is InChI=1S/C32H37F9O4S/c1-28(21-10-12-22(42)13-11-21)19-46-26-18-23(43)14-15-24(26)25(28)9-7-5-3-2-4-6-8-20(27(44)45)16-17-29(33,34)30(35,36)31(37,38)32(39,40)41/h10-15,18,20,25,42-43H,2-9,16-17,19H2,1H3,(H,44,45)/t20?,25-,28-/m1/s1.
What are the key properties of 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid?
10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid has a molecular weight of 688.69 g/mol, XLogP of 10.31, 16 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(3S,4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)decanoic acid is sourced from PubChem (CID 11262497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).