[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate

C41H59Cl3O12 — CID 10010797

About [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate

[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate (PubChem CID 10010797) has the molecular formula C41H59Cl3O12 and a molecular weight of 850.27 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate.

Molecular Properties

• Compound Name: [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate
• PubChem CID: 10010797
• Molecular Formula: C41H59Cl3O12
• Molecular Weight: 850.27 g/mol
• Exact Mass: 848.31
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate
• SMILES: CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C41H59Cl3O12/c1-20-10-15-40(50-18-20)21(2)32-30(56-40)17-29-27-9-8-25-16-26(11-13-38(25,6)28(27)12-14-39(29,32)7)53-36-35(55-37(48)41(42,43)44)34(52-24(5)47)33(51-23(4)46)31(54-36)19-49-22(3)45/h20-21,25-36H,8-19H2,1-7H3/t20-,21-,25?,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,38-,39-,40+/m0/s1
• InChIKey: IIUJMJBZGZLZJE-FMZNMANFSA-N
• XLogP: 7.25
• TPSA: 142.12 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.27
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate?

The IUPAC name of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate (CID 10010797) is [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate.

What is the SMILES notation for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate?

The canonical SMILES for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate is CC(=O)OC[C@H]1O[C@H](O[C@H]2CC[C@@]3(C)C(CC[C@H]4[C@@H]5C[C@@H]6O[C@]7(CC[C@H](C)CO7)[C@@H](C)[C@@H]6[C@@]5(C)CC[C@@H]43)C2)[C@H](OC(=O)C(Cl)(Cl)Cl)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate?

The InChIKey is IIUJMJBZGZLZJE-FMZNMANFSA-N. The full InChI is InChI=1S/C41H59Cl3O12/c1-20-10-15-40(50-18-20)21(2)32-30(56-40)17-29-27-9-8-25-16-26(11-13-38(25,6)28(27)12-14-39(29,32)7)53-36-35(55-37(48)41(42,43)44)34(52-24(5)47)33(51-23(4)46)31(54-36)19-49-22(3)45/h20-21,25-36H,8-19H2,1-7H3/t20-,21-,25?,26-,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,38-,39-,40+/m0/s1.

What are the key properties of [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate?

[(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate has a molecular weight of 850.27 g/mol, XLogP of 7.25, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4S,5S,6R)-4,5-diacetyloxy-6-(acetyloxymethyl)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl] 2,2,2-trichloroacetate is sourced from PubChem (CID 10010797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).