[(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate

C55H54O12S — CID 135022719

About [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate

[(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate (PubChem CID 135022719) has the molecular formula C55H54O12S and a molecular weight of 939.09 g/mol. Its IUPAC name is [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate
• PubChem CID: 135022719
• Molecular Formula: C55H54O12S
• Molecular Weight: 939.09 g/mol
• Exact Mass: 938.33
• IUPAC Name: [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate
• SMILES: COC1OC(CS[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(COCc3ccccc3)O2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C55H54O12S/c1-59-55-51(67-54(58)43-30-18-7-19-31-43)50(66-53(57)42-28-16-6-17-29-42)49(65-52(56)41-26-14-5-15-27-41)46(64-55)37-68-47-32-44(61-34-39-22-10-3-11-23-39)48(62-35-40-24-12-4-13-25-40)45(63-47)36-60-33-38-20-8-2-9-21-38/h2-31,44-51,55H,32-37H2,1H3/t44-,45?,46?,47-,48-,49+,50?,51?,55?/m1/s1
• InChIKey: VYCKNCDRYMYIHV-IPTOFWGMSA-N
• XLogP: 9.27
• TPSA: 134.28 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.09
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate?

The IUPAC name of [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate (CID 135022719) is [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate.

What is the SMILES notation for [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate?

The canonical SMILES for [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate is COC1OC(CS[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C(COCc3ccccc3)O2)[C@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate?

The InChIKey is VYCKNCDRYMYIHV-IPTOFWGMSA-N. The full InChI is InChI=1S/C55H54O12S/c1-59-55-51(67-54(58)43-30-18-7-19-31-43)50(66-53(57)42-28-16-6-17-29-42)49(65-52(56)41-26-14-5-15-27-41)46(64-55)37-68-47-32-44(61-34-39-22-10-3-11-23-39)48(62-35-40-24-12-4-13-25-40)45(63-47)36-60-33-38-20-8-2-9-21-38/h2-31,44-51,55H,32-37H2,1H3/t44-,45?,46?,47-,48-,49+,50?,51?,55?/m1/s1.

What are the key properties of [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate?

[(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate has a molecular weight of 939.09 g/mol, XLogP of 9.27, 20 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4,5-dibenzoyloxy-2-[[(2R,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]sulfanylmethyl]-6-methoxyoxan-3-yl] benzoate is sourced from PubChem (CID 135022719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).