(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate

C38H36O9S — CID 570155

IUPAC(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
SMILESCC(C)(C)SC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H36O9S/c1-38(2,3)48-37-32(47-36(42)28-22-14-7-15-23-28)31(46-35(41)27-20-12-6-13-21-27)30(45-34(40)26-18-10-5-11-19-26)29(44-37)24-43-33(39)25-16-8-4-9-17-25/h4-23,29-32,37H,24H2,1-3H3
InChIKeyQVKMBIALMIUWCF-UHFFFAOYSA-N
MW668.76 g/mol
LogP6.78
Rot. Bonds10

About (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate

(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate (PubChem CID 570155) has the molecular formula C38H36O9S and a molecular weight of 668.76 g/mol. Its IUPAC name is (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
PubChem CID570155
Molecular FormulaC38H36O9S
Molecular Weight668.76 g/mol
Exact Mass668.21
IUPAC Name(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
SMILESCC(C)(C)SC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C38H36O9S/c1-38(2,3)48-37-32(47-36(42)28-22-14-7-15-23-28)31(46-35(41)27-20-12-6-13-21-27)30(45-34(40)26-18-10-5-11-19-26)29(44-37)24-43-33(39)25-16-8-4-9-17-25/h4-23,29-32,37H,24H2,1-3H3
InChIKeyQVKMBIALMIUWCF-UHFFFAOYSA-N
XLogP6.78
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5R)-3,4,5-tribenzoyloxy-6-phenylsulfanyloxan-2-yl]methyl benzoate
CID 102302505
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-iodooxan-2-yl]methyl benzoate
CID 10818537
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3S,4S,5R,6R)-3,4,5-tribenzoyloxy-6-prop-2-enylsulfanyloxan-2-yl]methyl benzoate
CID 169247052
[(2R,3S,4S,5S,6R)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 95198842
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-6-hydroxyoxan-2-yl]methyl benzoate
CID 11146396
[(3S,4S,6R)-6-amino-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 71164685
[(2R,3R,4R,5S)-3,4-dibenzoyloxy-5-carbamimidoylsulfanyloxolan-2-yl]methyl benzoate
CID 13470517
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738

Frequently Asked Questions

What is the IUPAC name of (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate?
The IUPAC name of (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate (CID 570155) is (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate.
What is the SMILES notation for (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate?
The canonical SMILES for (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate is CC(C)(C)SC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate?
The InChIKey is QVKMBIALMIUWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36O9S/c1-38(2,3)48-37-32(47-36(42)28-22-14-7-15-23-28)31(46-35(41)27-20-12-6-13-21-27)30(45-34(40)26-18-10-5-11-19-26)29(44-37)24-43-33(39)25-16-8-4-9-17-25/h4-23,29-32,37H,24H2,1-3H3.
What are the key properties of (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate?
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate has a molecular weight of 668.76 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate is sourced from PubChem (CID 570155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).