dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate

C47H56O19 — CID 170858200

About dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate

dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate (PubChem CID 170858200) has the molecular formula C47H56O19 and a molecular weight of 924.95 g/mol. Its IUPAC name is dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate.

Molecular Properties

• Compound Name: dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate
• PubChem CID: 170858200
• Molecular Formula: C47H56O19
• Molecular Weight: 924.95 g/mol
• Exact Mass: 924.34
• IUPAC Name: dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate
• SMILES: COC(=O)[C@H](OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)OC
• InChI: InChI=1S/C47H56O19/c1-27-36(57-23-32-17-11-8-12-18-32)38(58-24-33-19-13-9-14-20-33)42(59-25-34-21-15-10-16-22-34)46(60-27)65-40(44(52)54-6)41(45(53)55-7)66-47-43(63-31(5)51)39(62-30(4)50)37(61-29(3)49)35(64-47)26-56-28(2)48/h8-22,27,35-43,46-47H,23-26H2,1-7H3/t27-,35+,36+,37-,38+,39-,40+,41+,42-,43+,46-,47?/m0/s1
• InChIKey: WNTXTJNDRQKDPV-OWVDZUNSSA-N
• XLogP: 3.69
• TPSA: 222.41 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.95
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate?

The IUPAC name of dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate (CID 170858200) is dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate.

What is the SMILES notation for dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate?

The canonical SMILES for dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate is COC(=O)[C@H](OC1O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O)[C@@H](O[C@@H]1O[C@@H](C)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)C(=O)OC.

What is the InChIKey of dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate?

The InChIKey is WNTXTJNDRQKDPV-OWVDZUNSSA-N. The full InChI is InChI=1S/C47H56O19/c1-27-36(57-23-32-17-11-8-12-18-32)38(58-24-33-19-13-9-14-20-33)42(59-25-34-21-15-10-16-22-34)46(60-27)65-40(44(52)54-6)41(45(53)55-7)66-47-43(63-31(5)51)39(62-30(4)50)37(61-29(3)49)35(64-47)26-56-28(2)48/h8-22,27,35-43,46-47H,23-26H2,1-7H3/t27-,35+,36+,37-,38+,39-,40+,41+,42-,43+,46-,47?/m0/s1.

What are the key properties of dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate?

dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate has a molecular weight of 924.95 g/mol, XLogP of 3.69, 21 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl (2R,3R)-2-[(2S,3S,4R,5R,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3-[(3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxybutanedioate is sourced from PubChem (CID 170858200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).