3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate

C28H28O5S — CID 19847884

IUPAC3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate
SMILESCC(C)(C)c1cc2c(cc1OC(=O)c1ccccc1)SC(CCCOC(=O)c1ccccc1)O2
InChIInChI=1S/C28H28O5S/c1-28(2,3)21-17-23-24(18-22(21)33-27(30)20-13-8-5-9-14-20)34-25(32-23)15-10-16-31-26(29)19-11-6-4-7-12-19/h4-9,11-14,17-18,25H,10,15-16H2,1-3H3
InChIKeyOTCLAARDUJGZHO-UHFFFAOYSA-N
MW476.59 g/mol
LogP6.65
Rot. Bonds7

About 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate

3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate (PubChem CID 19847884) has the molecular formula C28H28O5S and a molecular weight of 476.59 g/mol. Its IUPAC name is 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate.

Molecular Properties

Compound Name3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate
PubChem CID19847884
Molecular FormulaC28H28O5S
Molecular Weight476.59 g/mol
Exact Mass476.17
IUPAC Name3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate
SMILESCC(C)(C)c1cc2c(cc1OC(=O)c1ccccc1)SC(CCCOC(=O)c1ccccc1)O2
InChIInChI=1S/C28H28O5S/c1-28(2,3)21-17-23-24(18-22(21)33-27(30)20-13-8-5-9-14-20)34-25(32-23)15-10-16-31-26(29)19-11-6-4-7-12-19/h4-9,11-14,17-18,25H,10,15-16H2,1-3H3
InChIKeyOTCLAARDUJGZHO-UHFFFAOYSA-N
XLogP6.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.59
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(5-acetyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl acetate
CID 19847897
(2-tert-butyl-4-ethylphenyl) benzoate
CID 146420995
(2-tert-butylphenyl) benzoate
CID 734595
4,4-dimethylpentyl benzoate
CID 138733970
(2-benzoyloxy-4-tert-butyl-5-methylphenyl) benzoate
CID 172852999
3-(4-methylideneoxetan-2-yl)propyl benzoate
CID 102089336
(111C)butyl benzoate
CID 11994383
(3-hydroperoxy-3-methylbutyl) benzoate
CID 11160428
(3,5-dihydroxy-3-methylpentyl) benzoate
CID 67520822
(5-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 23125881
3-aminopropyl benzoate;ethane
CID 144783067
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate?
The IUPAC name of 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate (CID 19847884) is 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate.
What is the SMILES notation for 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate?
The canonical SMILES for 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate is CC(C)(C)c1cc2c(cc1OC(=O)c1ccccc1)SC(CCCOC(=O)c1ccccc1)O2.
What is the InChIKey of 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate?
The InChIKey is OTCLAARDUJGZHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28O5S/c1-28(2,3)21-17-23-24(18-22(21)33-27(30)20-13-8-5-9-14-20)34-25(32-23)15-10-16-31-26(29)19-11-6-4-7-12-19/h4-9,11-14,17-18,25H,10,15-16H2,1-3H3.
What are the key properties of 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate?
3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate has a molecular weight of 476.59 g/mol, XLogP of 6.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-benzoyloxy-6-tert-butyl-1,3-benzoxathiol-2-yl)propyl benzoate is sourced from PubChem (CID 19847884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).