[(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate

C28H26O7S — CID 134842683

IUPAC[(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate
SMILESCCS[C@@H]1OC[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O7S/c1-2-36-28-24(35-27(31)21-16-10-5-11-17-21)23(34-26(30)20-14-8-4-9-15-20)22(18-32-28)33-25(29)19-12-6-3-7-13-19/h3-17,22-24,28H,2,18H2,1H3/t22-,23?,24?,28+/m1/s1
InChIKeyJGUKQTIDXLDKQH-FEYTXPRCSA-N
MW506.58 g/mol
LogP4.77
Rot. Bonds8

About [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate

[(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate (PubChem CID 134842683) has the molecular formula C28H26O7S and a molecular weight of 506.58 g/mol. Its IUPAC name is [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate.

Molecular Properties

Compound Name[(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate
PubChem CID134842683
Molecular FormulaC28H26O7S
Molecular Weight506.58 g/mol
Exact Mass506.14
IUPAC Name[(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate
SMILESCCS[C@@H]1OC[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C28H26O7S/c1-2-36-28-24(35-27(31)21-16-10-5-11-17-21)23(34-26(30)20-14-8-4-9-15-20)22(18-32-28)33-25(29)19-12-6-3-7-13-19/h3-17,22-24,28H,2,18H2,1H3/t22-,23?,24?,28+/m1/s1
InChIKeyJGUKQTIDXLDKQH-FEYTXPRCSA-N
XLogP4.77
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate?
The IUPAC name of [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate (CID 134842683) is [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate.
What is the SMILES notation for [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate?
The canonical SMILES for [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate is CCS[C@@H]1OC[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate?
The InChIKey is JGUKQTIDXLDKQH-FEYTXPRCSA-N. The full InChI is InChI=1S/C28H26O7S/c1-2-36-28-24(35-27(31)21-16-10-5-11-17-21)23(34-26(30)20-14-8-4-9-15-20)22(18-32-28)33-25(29)19-12-6-3-7-13-19/h3-17,22-24,28H,2,18H2,1H3/t22-,23?,24?,28+/m1/s1.
What are the key properties of [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate?
[(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate has a molecular weight of 506.58 g/mol, XLogP of 4.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,6S)-4,5-dibenzoyloxy-6-ethylsulfanyloxan-3-yl] benzoate is sourced from PubChem (CID 134842683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).