(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

C72H120N2O9S2Si2 — CID 159944186

IUPAC(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1.C=CC/C(C)=C\C[C@H](OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)/C(C)=C/c1csc(C)n1.C=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O
InChIInChI=1S/C36H59NO4SSi.C21H40O4Si.C15H21NOS/c1-16-18-24(3)19-20-31(26(5)21-30-23-42-29(8)37-30)40-32(38)22-27(6)36(12,13)34(39)28(7)33(25(4)17-2)41-43(14,15)35(9,10)11;1-12-14(2)18(25-26(10,11)20(5,6)7)16(4)19(24)21(8,9)15(3)13-17(22)23;1-5-6-11(2)7-8-15(17)12(3)9-14-10-18-13(4)16-14/h16-17,19,21,23,25,27-28,31,33H,1-2,18,20,22H2,3-15H3;12,14-16,18H,1,13H2,2-11H3,(H,22,23);5,7,9-10,15,17H,1,6,8H2,2-4H3/b24-19-,26-21+;;11-7-,12-9+/t25-,27-,28+,31-,33-;14-,15-,16+,18+;15-/m000/s1
InChIKeyOBGWEXWNRJIYCU-QUXHBZHTSA-N
MW1278.06 g/mol
LogP19.82
Rot. Bonds33

About (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate

(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (PubChem CID 159944186) has the molecular formula C72H120N2O9S2Si2 and a molecular weight of 1278.06 g/mol. Its IUPAC name is (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.

Molecular Properties

Compound Name(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
PubChem CID159944186
Molecular FormulaC72H120N2O9S2Si2
Molecular Weight1278.06 g/mol
Exact Mass1276.80
IUPAC Name(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
SMILESC=CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1.C=CC/C(C)=C\C[C@H](OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)/C(C)=C/c1csc(C)n1.C=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O
InChIInChI=1S/C36H59NO4SSi.C21H40O4Si.C15H21NOS/c1-16-18-24(3)19-20-31(26(5)21-30-23-42-29(8)37-30)40-32(38)22-27(6)36(12,13)34(39)28(7)33(25(4)17-2)41-43(14,15)35(9,10)11;1-12-14(2)18(25-26(10,11)20(5,6)7)16(4)19(24)21(8,9)15(3)13-17(22)23;1-5-6-11(2)7-8-15(17)12(3)9-14-10-18-13(4)16-14/h16-17,19,21,23,25,27-28,31,33H,1-2,18,20,22H2,3-15H3;12,14-16,18H,1,13H2,2-11H3,(H,22,23);5,7,9-10,15,17H,1,6,8H2,2-4H3/b24-19-,26-21+;;11-7-,12-9+/t25-,27-,28+,31-,33-;14-,15-,16+,18+;15-/m000/s1
InChIKeyOBGWEXWNRJIYCU-QUXHBZHTSA-N
XLogP19.82
TPSA162.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001278.06
LogP ≤ 519.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate with MolForge

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Related Compounds

(12E,16E)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-15-hydroxy-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 6010139
[(1S,3Z)-4-methyl-1-(2-methyl-1,3-thiazol-4-yl)hepta-3,6-dienyl] (3S,6R,7S,8S)-3,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8-tetramethyl-5-oxodec-9-enoate
CID 102255141
(3R)-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3,11-bis[[tert-butyl(dimethyl)silyl]oxy]-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-3-[tert-butyl(dimethyl)silyl]oxy-4-methylpentanoic acid;(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,5Z,8Z,11S,12E)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
CID 158376105
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2R,3S,4S,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-4,8,12-trimethyl-13-(2-methyl-1,3-thiazol-4-yl)trideca-5,8,12-trien-2-yl]sulfanyl-4-methylpentanoic acid
CID 91344215
(3S,7S,8S,12Z,15S,16E)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienoic acid
CID 71752741
(4S,7R,8S,9S,13Z,16S,17E)-8,16-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxy-5,5,7,9,13,17-hexamethyl-18-(2-methyl-1,3-thiazol-4-yl)octadeca-13,17-diene-2,6-dione
CID 91579077
methyl (3S,6R,7S,8S,15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dien-9-ynoate
CID 90948569
[(5E)-2-oxo-6-(trifluoromethyl)nona-5,8-dien-3-yl] (3S,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate
CID 59131085
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3-hydroxy-4,4,6,7,8-pentamethyl-5-oxoundec-10-enoate
CID 59097713
1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
CID 3504418
[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)octa-1,5,7-trien-3-yl] (3S,6R,7S,8S)-3,4,4,6,8-pentamethyl-5-oxo-7-(2,2,2-trichloroethoxycarbonyloxy)undec-10-enoate;ethane
CID 91571882
[(1E,3S,5Z,10S)-11-hydroxy-2,6,10-trimethyl-1-(2-methyl-1,3-thiazol-4-yl)undeca-1,5-dien-3-yl] (3S)-6-bromo-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-5-oxoheptanoate
CID 72723113

Frequently Asked Questions

What is the IUPAC name of (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The IUPAC name of (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate (CID 159944186) is (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate.
What is the SMILES notation for (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The canonical SMILES for (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is C=CC/C(C)=C\C[C@H](O)/C(C)=C/c1csc(C)n1.C=CC/C(C)=C\C[C@H](OC(=O)C[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C=C)/C(C)=C/c1csc(C)n1.C=C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)C(C)(C)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
The InChIKey is OBGWEXWNRJIYCU-QUXHBZHTSA-N. The full InChI is InChI=1S/C36H59NO4SSi.C21H40O4Si.C15H21NOS/c1-16-18-24(3)19-20-31(26(5)21-30-23-42-29(8)37-30)40-32(38)22-27(6)36(12,13)34(39)28(7)33(25(4)17-2)41-43(14,15)35(9,10)11;1-12-14(2)18(25-26(10,11)20(5,6)7)16(4)19(24)21(8,9)15(3)13-17(22)23;1-5-6-11(2)7-8-15(17)12(3)9-14-10-18-13(4)16-14/h16-17,19,21,23,25,27-28,31,33H,1-2,18,20,22H2,3-15H3;12,14-16,18H,1,13H2,2-11H3,(H,22,23);5,7,9-10,15,17H,1,6,8H2,2-4H3/b24-19-,26-21+;;11-7-,12-9+/t25-,27-,28+,31-,33-;14-,15-,16+,18+;15-/m000/s1.
What are the key properties of (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate?
(3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate has a molecular weight of 1278.06 g/mol, XLogP of 19.82, 33 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R,7R,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoic acid;(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-ol;[(1E,3S,5Z)-2,6-dimethyl-1-(2-methyl-1,3-thiazol-4-yl)nona-1,5,8-trien-3-yl] (3S,6R,7S,8S)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5-oxodec-9-enoate is sourced from PubChem (CID 159944186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).