(5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate

C22H24O7S — CID 72980579

IUPAC(5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate
SMILESCCSC1OC(COC(=O)c2ccccc2)C(O)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O7S/c1-2-30-22-19(29-21(26)15-11-7-4-8-12-15)18(24)17(23)16(28-22)13-27-20(25)14-9-5-3-6-10-14/h3-12,16-19,22-24H,2,13H2,1H3
InChIKeyBTHPKSOPYUOXRK-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.27
Rot. Bonds7

About (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate

(5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate (PubChem CID 72980579) has the molecular formula C22H24O7S and a molecular weight of 432.49 g/mol. Its IUPAC name is (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate
PubChem CID72980579
Molecular FormulaC22H24O7S
Molecular Weight432.49 g/mol
Exact Mass432.12
IUPAC Name(5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate
SMILESCCSC1OC(COC(=O)c2ccccc2)C(O)C(O)C1OC(=O)c1ccccc1
InChIInChI=1S/C22H24O7S/c1-2-30-22-19(29-21(26)15-11-7-4-8-12-15)18(24)17(23)16(28-22)13-27-20(25)14-9-5-3-6-10-14/h3-12,16-19,22-24H,2,13H2,1H3
InChIKeyBTHPKSOPYUOXRK-UHFFFAOYSA-N
XLogP2.27
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(+)-Zeylenol
CID 14283260
1,2,3,4-Butanetetrol, 1,4-dibenzoate, (R*,R*)-
CID 569984
1,6-Di-O-benzoylhexitol
CID 23653
Piperenol A
CID 14890277
beta-D-Glucopyranose, 6-benzoate
CID 12444646
(2R,3S,4S,5R,6S)-2-((Benzoyloxy)methyl)-6-(ethylthio)tetrahydro-2H-pyran-3,4,5-triyl tribenzoate
CID 11422317
((2R,3R,4S,5R,6S)-6-(((3S,4S,5S,6R)-4,5-Dihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl benzoate
CID 24879693
5-Cyclohexene-1,2,3,4-tetrol, 5-((benzoyloxy)methyl)-, 3-benzoate, (1R,2S,3R,4S)-
CID 14890278
[(1S,2R,5R,6S)-5-benzoyloxy-1,2,6-trihydroxycyclohex-3-en-1-yl]methyl benzoate
CID 100853799
Piperenol A triacetate
CID 14890279
Piperenol B
CID 14890283
Bis-[3-O-(3-methoxybenzoyl)-beta-D-galactopyranosyl]sulfane
CID 25147695

Frequently Asked Questions

What is the IUPAC name of (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate?
The IUPAC name of (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate (CID 72980579) is (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate.
What is the SMILES notation for (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate?
The canonical SMILES for (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate is CCSC1OC(COC(=O)c2ccccc2)C(O)C(O)C1OC(=O)c1ccccc1.
What is the InChIKey of (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate?
The InChIKey is BTHPKSOPYUOXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7S/c1-2-30-22-19(29-21(26)15-11-7-4-8-12-15)18(24)17(23)16(28-22)13-27-20(25)14-9-5-3-6-10-14/h3-12,16-19,22-24H,2,13H2,1H3.
What are the key properties of (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate?
(5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate has a molecular weight of 432.49 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzoyloxy-6-ethylsulfanyl-3,4-dihydroxyoxan-2-yl)methyl benzoate is sourced from PubChem (CID 72980579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).