[(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate

C88H118O16Si3 — CID 11355394

About [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate

[(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate (PubChem CID 11355394) has the molecular formula C88H118O16Si3 and a molecular weight of 1516.15 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
• PubChem CID: 11355394
• Molecular Formula: C88H118O16Si3
• Molecular Weight: 1516.15 g/mol
• Exact Mass: 1514.77
• IUPAC Name: [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate
• SMILES: CC(C)[Si]1(C(C)C)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O[Si](C(C)C)(C(C)C)O1
• InChI: InChI=1S/C88H118O16Si3/c1-54(2)106(55(3)4)102-75-72(53-93-105(85(12,13)14,66-38-28-20-29-39-66)67-40-30-21-31-41-67)96-84(95-65-45-47-86(15)64(50-65)42-43-68-69(86)46-48-87(16)70(68)51-71-73(87)59(10)88(101-71)49-44-58(9)52-92-88)79(77(75)103-107(104-106,56(5)6)57(7)8)100-83-78(99-82(91)63-36-26-19-27-37-63)76(98-81(90)62-34-24-18-25-35-62)74(60(11)94-83)97-80(89)61-32-22-17-23-33-61/h17-42,54-60,65,68-79,83-84H,43-53H2,1-16H3/t58-,59+,60+,65+,68-,69+,70+,71+,72-,73+,74+,75-,76-,77+,78-,79-,83+,84-,86+,87+,88-/m1/s1
• InChIKey: PATIEVWLBJOHIZ-NFSVMLNDSA-N
• XLogP: 17.17
• TPSA: 171.20 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1516.15
LogP ≤ 5	17.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?

The IUPAC name of [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate (CID 11355394) is [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate.

What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?

The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate is CC(C)[Si]1(C(C)C)O[C@@H]2[C@@H](O[C@@H]3O[C@@H](C)[C@H](OC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)[C@H](O[C@H]3CC[C@@]4(C)C(=CC[C@H]5[C@@H]6C[C@@H]7O[C@]8(CC[C@@H](C)CO8)[C@@H](C)[C@@H]7[C@@]6(C)CC[C@@H]54)C3)O[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@H]2O[Si](C(C)C)(C(C)C)O1.

What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?

The InChIKey is PATIEVWLBJOHIZ-NFSVMLNDSA-N. The full InChI is InChI=1S/C88H118O16Si3/c1-54(2)106(55(3)4)102-75-72(53-93-105(85(12,13)14,66-38-28-20-29-39-66)67-40-30-21-31-41-67)96-84(95-65-45-47-86(15)64(50-65)42-43-68-69(86)46-48-87(16)70(68)51-71-73(87)59(10)88(101-71)49-44-58(9)52-92-88)79(77(75)103-107(104-106,56(5)6)57(7)8)100-83-78(99-82(91)63-36-26-19-27-37-63)76(98-81(90)62-34-24-18-25-35-62)74(60(11)94-83)97-80(89)61-32-22-17-23-33-61/h17-42,54-60,65,68-79,83-84H,43-53H2,1-16H3/t58-,59+,60+,65+,68-,69+,70+,71+,72-,73+,74+,75-,76-,77+,78-,79-,83+,84-,86+,87+,88-/m1/s1.

What are the key properties of [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate?

[(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate has a molecular weight of 1516.15 g/mol, XLogP of 17.17, 19 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R,6S)-6-[[(5aR,6R,8R,9R,9aR)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2,4,4-tetra(propan-2-yl)-8-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5,2,4]trioxadisilepin-9-yl]oxy]-4,5-dibenzoyloxy-2-methyloxan-3-yl] benzoate is sourced from PubChem (CID 11355394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).