2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione

C106H171IN6O38Si6 — CID 162223617

IUPAC2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@@H](C)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CCOC(=O)C(=O)O[C@]1(C)[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O.C[C@H]1[C@H](O)[C@@H](CI)O[C@H]1N1C=CC(=O)CC1=O.C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C27H45NO10Si2.C23H41NO7Si2.C23H41NO6Si2.C11H14INO4.C11H15NO6.C11H15NO5/c1-11-33-24(31)25(32)36-27(10)23-21(35-26(27)28-13-12-20(29)14-22(28)30)15-34-39(16(2)3,17(4)5)38-40(37-23,18(6)7)19(8)9;1-14(2)32(15(3)4)28-13-19-21(30-33(31-32,16(5)6)17(7)8)23(9,27)22(29-19)24-11-10-18(25)12-20(24)26;1-14(2)31(15(3)4)27-13-20-22(29-32(30-31,16(5)6)17(7)8)18(9)23(28-20)24-11-10-19(25)12-21(24)26;1-6-10(16)8(5-12)17-11(6)13-3-2-7(14)4-9(13)15;1-11(17)9(16)7(5-13)18-10(11)12-3-2-6(14)4-8(12)15;1-6-10(16)8(5-13)17-11(6)12-3-2-7(14)4-9(12)15/h12-13,16-19,21,23,26H,11,14-15H2,1-10H3;10-11,14-17,19,21-22,27H,12-13H2,1-9H3;10-11,14-18,20,22-23H,12-13H2,1-9H3;2-3,6,8,10-11,16H,4-5H2,1H3;2-3,7,9-10,13,16-17H,4-5H2,1H3;2-3,6,8,10-11,13,16H,4-5H2,1H3/t21-,23-,26-,27-;19-,21-,22-,23-;18-,20+,22-,23+;6-,8+,10-,11+;7-,9-,10-,11-;6-,8+,10-,11+/m110010/s1
InChIKeyZULPSIKVSULCLN-QMWFNTJMSA-N
MW2432.96 g/mol
LogP9.81
Rot. Bonds23

About 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione

2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione (PubChem CID 162223617) has the molecular formula C106H171IN6O38Si6 and a molecular weight of 2432.96 g/mol. Its IUPAC name is 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione.

Molecular Properties

Compound Name2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione
PubChem CID162223617
Molecular FormulaC106H171IN6O38Si6
Molecular Weight2432.96 g/mol
Exact Mass2430.93
IUPAC Name2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione
SMILESCC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@@H](C)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CCOC(=O)C(=O)O[C@]1(C)[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O.C[C@H]1[C@H](O)[C@@H](CI)O[C@H]1N1C=CC(=O)CC1=O.C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O
InChIInChI=1S/C27H45NO10Si2.C23H41NO7Si2.C23H41NO6Si2.C11H14INO4.C11H15NO6.C11H15NO5/c1-11-33-24(31)25(32)36-27(10)23-21(35-26(27)28-13-12-20(29)14-22(28)30)15-34-39(16(2)3,17(4)5)38-40(37-23,18(6)7)19(8)9;1-14(2)32(15(3)4)28-13-19-21(30-33(31-32,16(5)6)17(7)8)23(9,27)22(29-19)24-11-10-18(25)12-20(24)26;1-14(2)31(15(3)4)27-13-20-22(29-32(30-31,16(5)6)17(7)8)18(9)23(28-20)24-11-10-19(25)12-21(24)26;1-6-10(16)8(5-12)17-11(6)13-3-2-7(14)4-9(13)15;1-11(17)9(16)7(5-13)18-10(11)12-3-2-6(14)4-8(12)15;1-6-10(16)8(5-13)17-11(6)12-3-2-7(14)4-9(12)15/h12-13,16-19,21,23,26H,11,14-15H2,1-10H3;10-11,14-17,19,21-22,27H,12-13H2,1-9H3;10-11,14-18,20,22-23H,12-13H2,1-9H3;2-3,6,8,10-11,16H,4-5H2,1H3;2-3,7,9-10,13,16-17H,4-5H2,1H3;2-3,6,8,10-11,13,16H,4-5H2,1H3/t21-,23-,26-,27-;19-,21-,22-,23-;18-,20+,22-,23+;6-,8+,10-,11+;7-,9-,10-,11-;6-,8+,10-,11+/m110010/s1
InChIKeyZULPSIKVSULCLN-QMWFNTJMSA-N
XLogP9.81
TPSA556.94 Ų
H-Bond Donors7
H-Bond Acceptors38
Rotatable Bonds23
Heavy Atoms157
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002432.96
LogP ≤ 59.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione?
The IUPAC name of 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione (CID 162223617) is 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione.
What is the SMILES notation for 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione?
The canonical SMILES for 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione is CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@@H](C)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CC(C)[Si]1(C(C)C)OC[C@H]2O[C@@H](N3C=CC(=O)CC3=O)[C@](C)(O)[C@@H]2O[Si](C(C)C)(C(C)C)O1.CCOC(=O)C(=O)O[C@]1(C)[C@@H]2O[Si](C(C)C)(C(C)C)O[Si](C(C)C)(C(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)CC1=O.C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O.C[C@H]1[C@H](O)[C@@H](CI)O[C@H]1N1C=CC(=O)CC1=O.C[C@H]1[C@H](O)[C@@H](CO)O[C@H]1N1C=CC(=O)CC1=O.
What is the InChIKey of 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione?
The InChIKey is ZULPSIKVSULCLN-QMWFNTJMSA-N. The full InChI is InChI=1S/C27H45NO10Si2.C23H41NO7Si2.C23H41NO6Si2.C11H14INO4.C11H15NO6.C11H15NO5/c1-11-33-24(31)25(32)36-27(10)23-21(35-26(27)28-13-12-20(29)14-22(28)30)15-34-39(16(2)3,17(4)5)38-40(37-23,18(6)7)19(8)9;1-14(2)32(15(3)4)28-13-19-21(30-33(31-32,16(5)6)17(7)8)23(9,27)22(29-19)24-11-10-18(25)12-20(24)26;1-14(2)31(15(3)4)27-13-20-22(29-32(30-31,16(5)6)17(7)8)18(9)23(28-20)24-11-10-19(25)12-21(24)26;1-6-10(16)8(5-12)17-11(6)13-3-2-7(14)4-9(13)15;1-11(17)9(16)7(5-13)18-10(11)12-3-2-6(14)4-8(12)15;1-6-10(16)8(5-13)17-11(6)12-3-2-7(14)4-9(12)15/h12-13,16-19,21,23,26H,11,14-15H2,1-10H3;10-11,14-17,19,21-22,27H,12-13H2,1-9H3;10-11,14-18,20,22-23H,12-13H2,1-9H3;2-3,6,8,10-11,16H,4-5H2,1H3;2-3,7,9-10,13,16-17H,4-5H2,1H3;2-3,6,8,10-11,13,16H,4-5H2,1H3/t21-,23-,26-,27-;19-,21-,22-,23-;18-,20+,22-,23+;6-,8+,10-,11+;7-,9-,10-,11-;6-,8+,10-,11+/m110010/s1.
What are the key properties of 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione?
2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione has a molecular weight of 2432.96 g/mol, XLogP of 9.81, 23 rotatable bonds, 7 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[(6aR,8R,9R,9aR)-8-(2,4-dioxo-1-pyridinyl)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-9-yl] 1-O-ethyl oxalate;1-[(6aR,8R,9R,9aR)-9-hydroxy-9-methyl-2,2,4,4-tetra(propan-2-yl)-6,6a,8,9a-tetrahydrofuro[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(6aR,8R,9S,9aS)-9-methyl-2,2,4,4-tetra(propan-2-yl)-6a,8,9,9a-tetrahydro-6H-furo[3,2-f][1,3,5,2,4]trioxadisilocin-8-yl]pyridine-2,4-dione;1-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione;1-[(2R,3S,4S,5S)-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]pyridine-2,4-dione is sourced from PubChem (CID 162223617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).