7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one

C25H30O5S — CID 59539927

IUPAC7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one
SMILESCCCCCCCCCCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)sc2c1
InChIInChI=1S/C25H30O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-18-21(13-16)31-25(24(30)22(18)28)17-14-19(26)23(29)20(27)15-17/h11-15,26-27,29-30H,2-10H2,1H3
InChIKeyYWZLJFRMGZHZHA-UHFFFAOYSA-N
MW442.58 g/mol
LogP6.43
Rot. Bonds10

About 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one

7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one (PubChem CID 59539927) has the molecular formula C25H30O5S and a molecular weight of 442.58 g/mol. Its IUPAC name is 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one.

Molecular Properties

Compound Name7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one
PubChem CID59539927
Molecular FormulaC25H30O5S
Molecular Weight442.58 g/mol
Exact Mass442.18
IUPAC Name7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one
SMILESCCCCCCCCCCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)sc2c1
InChIInChI=1S/C25H30O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-18-21(13-16)31-25(24(30)22(18)28)17-14-19(26)23(29)20(27)15-17/h11-15,26-27,29-30H,2-10H2,1H3
InChIKeyYWZLJFRMGZHZHA-UHFFFAOYSA-N
XLogP6.43
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.58
LogP ≤ 56.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
The IUPAC name of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one (CID 59539927) is 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one.
What is the SMILES notation for 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
The canonical SMILES for 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one is CCCCCCCCCCc1ccc2c(=O)c(O)c(-c3cc(O)c(O)c(O)c3)sc2c1.
What is the InChIKey of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
The InChIKey is YWZLJFRMGZHZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O5S/c1-2-3-4-5-6-7-8-9-10-16-11-12-18-21(13-16)31-25(24(30)22(18)28)17-14-19(26)23(29)20(27)15-17/h11-15,26-27,29-30H,2-10H2,1H3.
What are the key properties of 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one?
7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one has a molecular weight of 442.58 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decyl-3-hydroxy-2-(3,4,5-trihydroxyphenyl)thiochromen-4-one is sourced from PubChem (CID 59539927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).