[2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

C24H28O5S — CID 134916467

IUPAC[2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(OC(C)=O)Sc1ccccc1)O2
InChIInChI=1S/C24H28O5S/c1-14-15(2)22-20(16(3)21(14)27-17(4)25)12-13-24(6,29-22)23(28-18(5)26)30-19-10-8-7-9-11-19/h7-11,23H,12-13H2,1-6H3
InChIKeyHGPHCXLIXUJTDC-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.30
Rot. Bonds5

About [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate

[2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (PubChem CID 134916467) has the molecular formula C24H28O5S and a molecular weight of 428.55 g/mol. Its IUPAC name is [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.

Molecular Properties

Compound Name[2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
PubChem CID134916467
Molecular FormulaC24H28O5S
Molecular Weight428.55 g/mol
Exact Mass428.17
IUPAC Name[2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
SMILESCC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(OC(C)=O)Sc1ccccc1)O2
InChIInChI=1S/C24H28O5S/c1-14-15(2)22-20(16(3)21(14)27-17(4)25)12-13-24(6,29-22)23(28-18(5)26)30-19-10-8-7-9-11-19/h7-11,23H,12-13H2,1-6H3
InChIKeyHGPHCXLIXUJTDC-UHFFFAOYSA-N
XLogP5.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The IUPAC name of [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate (CID 134916467) is [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate.
What is the SMILES notation for [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The canonical SMILES for [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is CC(=O)Oc1c(C)c(C)c2c(c1C)CCC(C)(C(OC(C)=O)Sc1ccccc1)O2.
What is the InChIKey of [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
The InChIKey is HGPHCXLIXUJTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5S/c1-14-15(2)22-20(16(3)21(14)27-17(4)25)12-13-24(6,29-22)23(28-18(5)26)30-19-10-8-7-9-11-19/h7-11,23H,12-13H2,1-6H3.
What are the key properties of [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate?
[2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate has a molecular weight of 428.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[acetyloxy(phenylsulfanyl)methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate is sourced from PubChem (CID 134916467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).