[(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate

C49H49NO19 — CID 23258767

About [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate

[(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (PubChem CID 23258767) has the molecular formula C49H49NO19 and a molecular weight of 955.92 g/mol. Its IUPAC name is [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
• PubChem CID: 23258767
• Molecular Formula: C49H49NO19
• Molecular Weight: 955.92 g/mol
• Exact Mass: 955.29
• IUPAC Name: [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1
• InChI: InChI=1S/C49H49NO19/c1-25(51)59-23-38-44(65-26(2)52)45(66-27(3)53)41(50-48(55)61-20-28-12-8-6-9-13-28)47(67-38)68-42-32-19-35-34(63-24-64-35)18-31(32)39(40-33(42)22-60-46(40)54)30-16-36(57-4)43(37(17-30)58-5)69-49(56)62-21-29-14-10-7-11-15-29/h6-19,33,38-42,44-45,47H,20-24H2,1-5H3,(H,50,55)/t33-,38+,39+,40-,41+,42+,44+,45+,47+/m0/s1
• InChIKey: YQHXJUZHECDXLR-FGXGIAKTSA-N
• XLogP: 5.59
• TPSA: 234.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	955.92
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate (CID 23258767) is [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3NC(=O)OCc3ccccc3)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC(=O)OCc1ccccc1.

What is the InChIKey of [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?

The InChIKey is YQHXJUZHECDXLR-FGXGIAKTSA-N. The full InChI is InChI=1S/C49H49NO19/c1-25(51)59-23-38-44(65-26(2)52)45(66-27(3)53)41(50-48(55)61-20-28-12-8-6-9-13-28)47(67-38)68-42-32-19-35-34(63-24-64-35)18-31(32)39(40-33(42)22-60-46(40)54)30-16-36(57-4)43(37(17-30)58-5)69-49(56)62-21-29-14-10-7-11-15-29/h6-19,33,38-42,44-45,47H,20-24H2,1-5H3,(H,50,55)/t33-,38+,39+,40-,41+,42+,44+,45+,47+/m0/s1.

What are the key properties of [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate?

[(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate has a molecular weight of 955.92 g/mol, XLogP of 5.59, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R,6S)-6-[[(5S,5aR,8aR,9R)-9-(3,5-dimethoxy-4-phenylmethoxycarbonyloxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]oxy]-3,4-diacetyloxy-5-(phenylmethoxycarbonylamino)oxan-2-yl]methyl acetate is sourced from PubChem (CID 23258767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).