[(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate

C41H34O10S — CID 138981394

About [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate

[(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 138981394) has the molecular formula C41H34O10S and a molecular weight of 718.78 g/mol. Its IUPAC name is [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 138981394
• Molecular Formula: C41H34O10S
• Molecular Weight: 718.78 g/mol
• Exact Mass: 718.19
• IUPAC Name: [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate
• SMILES: O=C(OCC1O[C@H](OCSc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H34O10S/c42-37(28-16-6-1-7-17-28)46-26-33-34(49-38(43)29-18-8-2-9-19-29)35(50-39(44)30-20-10-3-11-21-30)36(51-40(45)31-22-12-4-13-23-31)41(48-33)47-27-52-32-24-14-5-15-25-32/h1-25,33-36,41H,26-27H2/t33?,34-,35?,36?,41+/m1/s1
• InChIKey: UKQYWRFXVOHKLW-OBLYTTEJSA-N
• XLogP: 7.01
• TPSA: 123.66 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	718.78
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate (CID 138981394) is [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate is O=C(OCC1O[C@H](OCSc2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate?

The InChIKey is UKQYWRFXVOHKLW-OBLYTTEJSA-N. The full InChI is InChI=1S/C41H34O10S/c42-37(28-16-6-1-7-17-28)46-26-33-34(49-38(43)29-18-8-2-9-19-29)35(50-39(44)30-20-10-3-11-21-30)36(51-40(45)31-22-12-4-13-23-31)41(48-33)47-27-52-32-24-14-5-15-25-32/h1-25,33-36,41H,26-27H2/t33?,34-,35?,36?,41+/m1/s1.

What are the key properties of [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate?

[(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 718.78 g/mol, XLogP of 7.01, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6R)-3,4,5-tribenzoyloxy-6-(phenylsulfanylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 138981394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).