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

C26H34O4S — CID 58666030

IUPAC10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(=O)O
InChIInChI=1S/C26H34O4S/c1-26(19-11-13-20(27)14-12-19)18-31-24-17-21(28)15-16-22(24)23(26)9-7-5-3-2-4-6-8-10-25(29)30/h11-17,23,27-28H,2-10,18H2,1H3,(H,29,30)/t23-,26?/m1/s1
InChIKeyRAVSNOMSWMEJPU-GEPVFLLWSA-N
MW442.62 g/mol
LogP6.84
Rot. Bonds11

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

10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid (PubChem CID 58666030) has the molecular formula C26H34O4S and a molecular weight of 442.62 g/mol. Its IUPAC name is 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid.

Molecular Properties

Compound Name10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid
PubChem CID58666030
Molecular FormulaC26H34O4S
Molecular Weight442.62 g/mol
Exact Mass442.22
IUPAC Name10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid
SMILESCC1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(=O)O
InChIInChI=1S/C26H34O4S/c1-26(19-11-13-20(27)14-12-19)18-31-24-17-21(28)15-16-22(24)23(26)9-7-5-3-2-4-6-8-10-25(29)30/h11-17,23,27-28H,2-10,18H2,1H3,(H,29,30)/t23-,26?/m1/s1
InChIKeyRAVSNOMSWMEJPU-GEPVFLLWSA-N
XLogP6.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.62
LogP ≤ 56.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid?
The IUPAC name of 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid (CID 58666030) is 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid.
What is the SMILES notation for 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid?
The canonical SMILES for 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid is CC1(c2ccc(O)cc2)CSc2cc(O)ccc2[C@H]1CCCCCCCCCC(=O)O.
What is the InChIKey of 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid?
The InChIKey is RAVSNOMSWMEJPU-GEPVFLLWSA-N. The full InChI is InChI=1S/C26H34O4S/c1-26(19-11-13-20(27)14-12-19)18-31-24-17-21(28)15-16-22(24)23(26)9-7-5-3-2-4-6-8-10-25(29)30/h11-17,23,27-28H,2-10,18H2,1H3,(H,29,30)/t23-,26?/m1/s1.
What are the key properties of 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid?
10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid has a molecular weight of 442.62 g/mol, XLogP of 6.84, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4S)-7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]decanoic acid is sourced from PubChem (CID 58666030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).