[(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

C61H62O15 — CID 46862632

About [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate

[(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 46862632) has the molecular formula C61H62O15 and a molecular weight of 1035.15 g/mol. Its IUPAC name is [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 46862632
• Molecular Formula: C61H62O15
• Molecular Weight: 1035.15 g/mol
• Exact Mass: 1034.41
• IUPAC Name: [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](CO[C@H]2CC[C@H](O[C@@H]3C=C[C@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O3)[C@@H](COC(=O)c3ccccc3)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C61H62O15/c1-65-61-57(69-38-44-24-12-4-13-25-44)56(68-37-43-22-10-3-11-23-43)55(67-36-42-20-8-2-9-21-42)52(76-61)41-66-53-34-32-48(50(73-53)39-70-58(62)45-26-14-5-15-27-45)72-54-35-33-49(75-60(64)47-30-18-7-19-31-47)51(74-54)40-71-59(63)46-28-16-6-17-29-46/h2-31,33,35,48-57,61H,32,34,36-41H2,1H3/t48-,49-,50+,51+,52+,53+,54-,55+,56-,57+,61-/m0/s1
• InChIKey: UAIIUBABZBWYNQ-KOUYWQCVSA-N
• XLogP: 9.24
• TPSA: 161.97 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.15
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (CID 46862632) is [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](CO[C@H]2CC[C@H](O[C@@H]3C=C[C@H](OC(=O)c4ccccc4)[C@@H](COC(=O)c4ccccc4)O3)[C@@H](COC(=O)c3ccccc3)O2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

The InChIKey is UAIIUBABZBWYNQ-KOUYWQCVSA-N. The full InChI is InChI=1S/C61H62O15/c1-65-61-57(69-38-44-24-12-4-13-25-44)56(68-37-43-22-10-3-11-23-43)55(67-36-42-20-8-2-9-21-42)52(76-61)41-66-53-34-32-48(50(73-53)39-70-58(62)45-26-14-5-15-27-45)72-54-35-33-49(75-60(64)47-30-18-7-19-31-47)51(74-54)40-71-59(63)46-28-16-6-17-29-46/h2-31,33,35,48-57,61H,32,34,36-41H2,1H3/t48-,49-,50+,51+,52+,53+,54-,55+,56-,57+,61-/m0/s1.

What are the key properties of [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate?

[(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 1035.15 g/mol, XLogP of 9.24, 23 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,6R)-3-[[(2R,3S,6S)-3-benzoyloxy-2-(benzoyloxymethyl)-3,6-dihydro-2H-pyran-6-yl]oxy]-6-[[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 46862632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).