[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

C45H54O13 — CID 11297335

About [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate

[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (PubChem CID 11297335) has the molecular formula C45H54O13 and a molecular weight of 802.91 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• PubChem CID: 11297335
• Molecular Formula: C45H54O13
• Molecular Weight: 802.91 g/mol
• Exact Mass: 802.36
• IUPAC Name: [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
• SMILES: COCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](COC(=O)c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
• InChI: InChI=1S/C45H54O13/c1-31-37(50-25-32-17-9-5-10-18-32)39(51-26-33-19-11-6-12-20-33)42(52-27-34-21-13-7-14-22-34)45(56-31)58-38-36(28-53-43(46)35-23-15-8-16-24-35)57-44(49-4)41(55-30-48-3)40(38)54-29-47-2/h5-24,31,36-42,44-45H,25-30H2,1-4H3/t31-,36+,37+,38+,39+,40-,41+,42-,44-,45-/m0/s1
• InChIKey: OMDFNCFOVWEHLN-VUJOOHLUSA-N
• XLogP: 6.08
• TPSA: 127.83 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	802.91
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate (CID 11297335) is [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is COCO[C@@H]1[C@@H](OCOC)[C@@H](OC)O[C@H](COC(=O)c2ccccc2)[C@H]1O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.

What is the InChIKey of [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

The InChIKey is OMDFNCFOVWEHLN-VUJOOHLUSA-N. The full InChI is InChI=1S/C45H54O13/c1-31-37(50-25-32-17-9-5-10-18-32)39(51-26-33-19-11-6-12-20-33)42(52-27-34-21-13-7-14-22-34)45(56-31)58-38-36(28-53-43(46)35-23-15-8-16-24-35)57-44(49-4)41(55-30-48-3)40(38)54-29-47-2/h5-24,31,36-42,44-45H,25-30H2,1-4H3/t31-,36+,37+,38+,39+,40-,41+,42-,44-,45-/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate?

[(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate has a molecular weight of 802.91 g/mol, XLogP of 6.08, 21 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-6-methoxy-4,5-bis(methoxymethoxy)-3-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 11297335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).