[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate

C78H92O16 — CID 59491135

About [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate

[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate (PubChem CID 59491135) has the molecular formula C78H92O16 and a molecular weight of 1285.58 g/mol. Its IUPAC name is [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
• PubChem CID: 59491135
• Molecular Formula: C78H92O16
• Molecular Weight: 1285.58 g/mol
• Exact Mass: 1284.64
• IUPAC Name: [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate
• SMILES: CC(=O)OC1C(C)OC(C)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C1C
• InChI: InChI=1S/C78H92O16/c1-51-66(81-44-59-31-17-9-18-32-59)72(85-48-63-39-25-13-26-40-63)65(50-80-43-58-29-15-8-16-30-58)91-77(51)92-67-52(2)76(88-54(4)68(67)82-45-60-33-19-10-20-34-60)94-75-73(86-49-64-41-27-14-28-42-64)69(83-46-61-35-21-11-22-36-61)55(5)89-78(75)93-74-70(84-47-62-37-23-12-24-38-62)53(3)87-56(6)71(74)90-57(7)79/h8-42,51-56,65-78H,43-50H2,1-7H3/t51?,52?,53?,54?,55?,56?,65-,66?,67+,68+,69+,70+,71?,72-,73-,74-,75?,76+,77-,78+/m1/s1
• InChIKey: WRTMTKGFJCKJKZ-VWDLYDDESA-N
• XLogP: 13.10
• TPSA: 155.52 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 29
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1285.58
LogP ≤ 5	13.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate?

The IUPAC name of [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate (CID 59491135) is [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate.

What is the SMILES notation for [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate?

The canonical SMILES for [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate is CC(=O)OC1C(C)OC(C)[C@H](OCc2ccccc2)[C@H]1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)C1O[C@@H]1OC(C)[C@H](OCc2ccccc2)[C@@H](O[C@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)C(OCc3ccccc3)C2C)C1C.

What is the InChIKey of [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate?

The InChIKey is WRTMTKGFJCKJKZ-VWDLYDDESA-N. The full InChI is InChI=1S/C78H92O16/c1-51-66(81-44-59-31-17-9-18-32-59)72(85-48-63-39-25-13-26-40-63)65(50-80-43-58-29-15-8-16-30-58)91-77(51)92-67-52(2)76(88-54(4)68(67)82-45-60-33-19-10-20-34-60)94-75-73(86-49-64-41-27-14-28-42-64)69(83-46-61-35-21-11-22-36-61)55(5)89-78(75)93-74-70(84-47-62-37-23-12-24-38-62)53(3)87-56(6)71(74)90-57(7)79/h8-42,51-56,65-78H,43-50H2,1-7H3/t51?,52?,53?,54?,55?,56?,65-,66?,67+,68+,69+,70+,71?,72-,73-,74-,75?,76+,77-,78+/m1/s1.

What are the key properties of [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate?

[(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate has a molecular weight of 1285.58 g/mol, XLogP of 13.10, 29 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(4R,5S)-4-[(2S,4R,5S)-3-[(2S,4S,5S)-3,6-dimethyl-4-[(2S,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-5-phenylmethoxyoxan-2-yl]oxy-6-methyl-4,5-bis(phenylmethoxy)oxan-2-yl]oxy-2,6-dimethyl-5-phenylmethoxyoxan-3-yl] acetate is sourced from PubChem (CID 59491135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).