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

C29H40O4S — CID 23537847

IUPAC10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid
SMILESCCCC(CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H40O4S/c1-3-10-21(28(32)33)11-8-6-4-5-7-9-12-26-25-18-17-24(31)19-27(25)34-20-29(26,2)22-13-15-23(30)16-14-22/h13-19,21,26,30-31H,3-12,20H2,1-2H3,(H,32,33)
InChIKeyDYBUUOHISQPBOF-UHFFFAOYSA-N
MW484.70 g/mol
LogP7.87
Rot. Bonds13

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

10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid (PubChem CID 23537847) has the molecular formula C29H40O4S and a molecular weight of 484.70 g/mol. Its IUPAC name is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid.

Molecular Properties

Compound Name10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid
PubChem CID23537847
Molecular FormulaC29H40O4S
Molecular Weight484.70 g/mol
Exact Mass484.26
IUPAC Name10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid
SMILESCCCC(CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C29H40O4S/c1-3-10-21(28(32)33)11-8-6-4-5-7-9-12-26-25-18-17-24(31)19-27(25)34-20-29(26,2)22-13-15-23(30)16-14-22/h13-19,21,26,30-31H,3-12,20H2,1-2H3,(H,32,33)
InChIKeyDYBUUOHISQPBOF-UHFFFAOYSA-N
XLogP7.87
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.70
LogP ≤ 57.87
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-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid?
The IUPAC name of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid (CID 23537847) is 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid.
What is the SMILES notation for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid?
The canonical SMILES for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid is CCCC(CCCCCCCCC1c2ccc(O)cc2SCC1(C)c1ccc(O)cc1)C(=O)O.
What is the InChIKey of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid?
The InChIKey is DYBUUOHISQPBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4S/c1-3-10-21(28(32)33)11-8-6-4-5-7-9-12-26-25-18-17-24(31)19-27(25)34-20-29(26,2)22-13-15-23(30)16-14-22/h13-19,21,26,30-31H,3-12,20H2,1-2H3,(H,32,33).
What are the key properties of 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid?
10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid has a molecular weight of 484.70 g/mol, XLogP of 7.87, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[7-hydroxy-3-(4-hydroxyphenyl)-3-methyl-2,4-dihydrothiochromen-4-yl]-2-propyldecanoic acid is sourced from PubChem (CID 23537847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).