2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate

C184H241N3O36Si4 — CID 160937100

IUPAC2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate
SMILESC=C=C(C)C[C@H](CCC1O[C@@H](C)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H](CCC)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H]([C@H]2COC(C)(C)O2)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.CC1(C)OCC(CC2O[C@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4O[C@@H](CC=O)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.CC[C@@H](C)C[C@H]1O[C@@H](CC(OC)OC)C(CC(=O)C[C@H]2CC[C@@H]3O[C@@H]4[C@@H](OC(CC5COC(C)(C)O5)[C@@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3O2)[C@H]1C
InChIInChI=1S/C65H92O11Si2.C50H64O8Si2.C25H31NO7.C23H29NO5.C21H25NO5/c1-14-43(2)37-54-44(3)52(55(71-54)41-57(67-12)68-13)39-45(66)38-46-35-36-53-58(70-46)62(76-78(64(7,8)9,50-31-23-17-24-32-50)51-33-25-18-26-34-51)61-60(72-53)59(56(73-61)40-47-42-69-65(10,11)74-47)75-77(63(4,5)6,48-27-19-15-20-28-48)49-29-21-16-22-30-49;1-48(2,3)59(37-21-13-9-14-22-37,38-23-15-10-16-24-38)57-44-42(33-36-34-52-50(7,8)56-36)55-46-45(44)54-41-30-29-35(31-32-51)53-43(41)47(46)58-60(49(4,5)6,39-25-17-11-18-26-39)40-27-19-12-20-28-40;1-6-16(2)13-20(31-24(27)18-7-9-19(10-8-18)26(28)29)11-12-21-17(3)14-22(32-21)23-15-30-25(4,5)33-23;1-5-7-20-15-17(4)22(28-20)13-12-21(14-16(3)6-2)29-23(25)18-8-10-19(11-9-18)24(26)27;1-5-14(2)12-19(10-11-20-15(3)13-16(4)26-20)27-21(23)17-6-8-18(9-7-17)22(24)25/h15-34,43-44,46-47,52-62H,14,35-42H2,1-13H3;9-28,32,35-36,41-47H,29-31,33-34H2,1-8H3;7-10,20-23H,1,3,11-15H2,2,4-5H3;8-11,20-22H,2,4-5,7,12-15H2,1,3H3;6-9,16,19-20H,1,3,10-13H2,2,4H3/t43-,44-,46-,47?,52?,53+,54-,55+,56?,58+,59+,60+,61-,62+;35-,36?,41+,42?,43+,44+,45+,46-,47+;20-,21?,22+,23+;20-,21-,22?;16-,19-,20?/m11000/s1
InChIKeySUACOTIMUAOIAX-WSYMOMRZSA-N
MW3183.28 g/mol
LogP32.58
Rot. Bonds60

About 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate

2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate (PubChem CID 160937100) has the molecular formula C184H241N3O36Si4 and a molecular weight of 3183.28 g/mol. Its IUPAC name is 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate
PubChem CID160937100
Molecular FormulaC184H241N3O36Si4
Molecular Weight3183.28 g/mol
Exact Mass3180.62
IUPAC Name2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate
SMILESC=C=C(C)C[C@H](CCC1O[C@@H](C)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H](CCC)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H]([C@H]2COC(C)(C)O2)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.CC1(C)OCC(CC2O[C@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4O[C@@H](CC=O)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.CC[C@@H](C)C[C@H]1O[C@@H](CC(OC)OC)C(CC(=O)C[C@H]2CC[C@@H]3O[C@@H]4[C@@H](OC(CC5COC(C)(C)O5)[C@@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3O2)[C@H]1C
InChIInChI=1S/C65H92O11Si2.C50H64O8Si2.C25H31NO7.C23H29NO5.C21H25NO5/c1-14-43(2)37-54-44(3)52(55(71-54)41-57(67-12)68-13)39-45(66)38-46-35-36-53-58(70-46)62(76-78(64(7,8)9,50-31-23-17-24-32-50)51-33-25-18-26-34-51)61-60(72-53)59(56(73-61)40-47-42-69-65(10,11)74-47)75-77(63(4,5)6,48-27-19-15-20-28-48)49-29-21-16-22-30-49;1-48(2,3)59(37-21-13-9-14-22-37,38-23-15-10-16-24-38)57-44-42(33-36-34-52-50(7,8)56-36)55-46-45(44)54-41-30-29-35(31-32-51)53-43(41)47(46)58-60(49(4,5)6,39-25-17-11-18-26-39)40-27-19-12-20-28-40;1-6-16(2)13-20(31-24(27)18-7-9-19(10-8-18)26(28)29)11-12-21-17(3)14-22(32-21)23-15-30-25(4,5)33-23;1-5-7-20-15-17(4)22(28-20)13-12-21(14-16(3)6-2)29-23(25)18-8-10-19(11-9-18)24(26)27;1-5-14(2)12-19(10-11-20-15(3)13-16(4)26-20)27-21(23)17-6-8-18(9-7-17)22(24)25/h15-34,43-44,46-47,52-62H,14,35-42H2,1-13H3;9-28,32,35-36,41-47H,29-31,33-34H2,1-8H3;7-10,20-23H,1,3,11-15H2,2,4-5H3;8-11,20-22H,2,4-5,7,12-15H2,1,3H3;6-9,16,19-20H,1,3,10-13H2,2,4H3/t43-,44-,46-,47?,52?,53+,54-,55+,56?,58+,59+,60+,61-,62+;35-,36?,41+,42?,43+,44+,45+,46-,47+;20-,21?,22+,23+;20-,21-,22?;16-,19-,20?/m11000/s1
InChIKeySUACOTIMUAOIAX-WSYMOMRZSA-N
XLogP32.58
TPSA445.52 Ų
H-Bond Donors
H-Bond Acceptors36
Rotatable Bonds60
Heavy Atoms227
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003183.28
LogP ≤ 532.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1036

Analyze 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate?
The IUPAC name of 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate (CID 160937100) is 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate.
What is the SMILES notation for 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate?
The canonical SMILES for 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate is C=C=C(C)C[C@H](CCC1O[C@@H](C)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H](CCC)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.C=C=C(C)C[C@H](CCC1O[C@@H]([C@H]2COC(C)(C)O2)CC1=C)OC(=O)c1ccc([N+](=O)[O-])cc1.CC1(C)OCC(CC2O[C@H]3[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]4O[C@@H](CC=O)CC[C@@H]4O[C@H]3[C@H]2O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O1.CC[C@@H](C)C[C@H]1O[C@@H](CC(OC)OC)C(CC(=O)C[C@H]2CC[C@@H]3O[C@@H]4[C@@H](OC(CC5COC(C)(C)O5)[C@@H]4O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)[C@H]3O2)[C@H]1C.
What is the InChIKey of 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate?
The InChIKey is SUACOTIMUAOIAX-WSYMOMRZSA-N. The full InChI is InChI=1S/C65H92O11Si2.C50H64O8Si2.C25H31NO7.C23H29NO5.C21H25NO5/c1-14-43(2)37-54-44(3)52(55(71-54)41-57(67-12)68-13)39-45(66)38-46-35-36-53-58(70-46)62(76-78(64(7,8)9,50-31-23-17-24-32-50)51-33-25-18-26-34-51)61-60(72-53)59(56(73-61)40-47-42-69-65(10,11)74-47)75-77(63(4,5)6,48-27-19-15-20-28-48)49-29-21-16-22-30-49;1-48(2,3)59(37-21-13-9-14-22-37,38-23-15-10-16-24-38)57-44-42(33-36-34-52-50(7,8)56-36)55-46-45(44)54-41-30-29-35(31-32-51)53-43(41)47(46)58-60(49(4,5)6,39-25-17-11-18-26-39)40-27-19-12-20-28-40;1-6-16(2)13-20(31-24(27)18-7-9-19(10-8-18)26(28)29)11-12-21-17(3)14-22(32-21)23-15-30-25(4,5)33-23;1-5-7-20-15-17(4)22(28-20)13-12-21(14-16(3)6-2)29-23(25)18-8-10-19(11-9-18)24(26)27;1-5-14(2)12-19(10-11-20-15(3)13-16(4)26-20)27-21(23)17-6-8-18(9-7-17)22(24)25/h15-34,43-44,46-47,52-62H,14,35-42H2,1-13H3;9-28,32,35-36,41-47H,29-31,33-34H2,1-8H3;7-10,20-23H,1,3,11-15H2,2,4-5H3;8-11,20-22H,2,4-5,7,12-15H2,1,3H3;6-9,16,19-20H,1,3,10-13H2,2,4H3/t43-,44-,46-,47?,52?,53+,54-,55+,56?,58+,59+,60+,61-,62+;35-,36?,41+,42?,43+,44+,45+,46-,47+;20-,21?,22+,23+;20-,21-,22?;16-,19-,20?/m11000/s1.
What are the key properties of 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate?
2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate has a molecular weight of 3183.28 g/mol, XLogP of 32.58, 60 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]acetaldehyde;1-[(1S,3R,4S,7R,8S,9S,11R)-4,8-bis[[tert-butyl(diphenyl)silyl]oxy]-5-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-2,6,10-trioxatricyclo[7.4.0.03,7]tridecan-11-yl]-3-[(2S,4R,5R)-2-(2,2-dimethoxyethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-3-yl]propan-2-one;[(3S)-1-[(5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylideneoxolan-2-yl]-5-methylhepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-3-methylidene-5-propyloxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate;[(3S)-5-methyl-1-[(5S)-5-methyl-3-methylideneoxolan-2-yl]hepta-5,6-dien-3-yl] 4-nitrobenzoate is sourced from PubChem (CID 160937100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).