[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

C62H60O14 — CID 135033257

About [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate

[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (PubChem CID 135033257) has the molecular formula C62H60O14 and a molecular weight of 1029.15 g/mol. Its IUPAC name is [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
• PubChem CID: 135033257
• Molecular Formula: C62H60O14
• Molecular Weight: 1029.15 g/mol
• Exact Mass: 1028.40
• IUPAC Name: [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate
• SMILES: CO[C@H]1OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
• InChI: InChI=1S/C62H60O14/c1-66-61-57(76-60(65)49-35-21-8-22-36-49)55(75-59(64)48-33-19-7-20-34-48)53(74-58(63)47-31-17-6-18-32-47)51(72-61)42-71-62-56(70-40-46-29-15-5-16-30-46)54(69-39-45-27-13-4-14-28-45)52(68-38-44-25-11-3-12-26-44)50(73-62)41-67-37-43-23-9-2-10-24-43/h2-36,50-57,61-62H,37-42H2,1H3/t50?,51?,52-,53-,54?,55?,56?,57?,61+,62+/m1/s1
• InChIKey: RGZPHINDFHDVMO-XAXDAZNUSA-N
• XLogP: 9.75
• TPSA: 152.74 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1029.15
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

The IUPAC name of [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate (CID 135033257) is [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate.

What is the SMILES notation for [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

The canonical SMILES for [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is CO[C@H]1OC(CO[C@H]2OC(COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2OCc2ccccc2)[C@@H](OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.

What is the InChIKey of [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

The InChIKey is RGZPHINDFHDVMO-XAXDAZNUSA-N. The full InChI is InChI=1S/C62H60O14/c1-66-61-57(76-60(65)49-35-21-8-22-36-49)55(75-59(64)48-33-19-7-20-34-48)53(74-58(63)47-31-17-6-18-32-47)51(72-61)42-71-62-56(70-40-46-29-15-5-16-30-46)54(69-39-45-27-13-4-14-28-45)52(68-38-44-25-11-3-12-26-44)50(73-62)41-67-37-43-23-9-2-10-24-43/h2-36,50-57,61-62H,37-42H2,1H3/t50?,51?,52-,53-,54?,55?,56?,57?,61+,62+/m1/s1.

What are the key properties of [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate?

[(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate has a molecular weight of 1029.15 g/mol, XLogP of 9.75, 23 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,6S)-4,5-dibenzoyloxy-6-methoxy-2-[[(2S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxan-3-yl] benzoate is sourced from PubChem (CID 135033257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).