(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one

C101H176O17Si3 — CID 158880424

About (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one

(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one (PubChem CID 158880424) has the molecular formula C101H176O17Si3 and a molecular weight of 1746.76 g/mol. Its IUPAC name is (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one.

Molecular Properties

• Compound Name: (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one
• PubChem CID: 158880424
• Molecular Formula: C101H176O17Si3
• Molecular Weight: 1746.76 g/mol
• Exact Mass: 1745.22
• IUPAC Name: (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one
• SMILES: C=CC[C@H](C)C(C)(C)C(=O)CC.C=CC[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccc(OC)cc1.CC[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccc(OC)cc1.COC(=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=O.COc1ccc(COC[C@H](C)C=O)cc1
• InChI: InChI=1S/C29H50O4Si.C28H50O4Si.C21H40O5Si.C12H16O3.C11H20O/c1-13-14-22(3)29(8,9)27(30)23(4)26(33-34(11,12)28(5,6)7)21(2)19-32-20-24-15-17-25(31-10)18-16-24;1-13-21(3)28(8,9)26(29)22(4)25(32-33(11,12)27(5,6)7)20(2)18-31-19-23-14-16-24(30-10)17-15-23;1-14(13-22)18(26-27(10,11)20(4,5)6)16(3)19(24)21(7,8)15(2)12-17(23)25-9;1-10(7-13)8-15-9-11-3-5-12(14-2)6-4-11;1-6-8-9(3)11(4,5)10(12)7-2/h13,15-18,21-23,26H,1,14,19-20H2,2-12H3;14-17,20-22,25H,13,18-19H2,1-12H3;13-16,18H,12H2,1-11H3;3-7,10H,8-9H2,1-2H3;6,9H,1,7-8H2,2-5H3/t21-,22-,23+,26-;20-,21-,22+,25-;14-,15-,16+,18-;10-;9-/m00010/s1
• InChIKey: JCYPZASJDNTUJR-AIXKUGOBSA-N
• XLogP: 25.09
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 48
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1746.76
LogP ≤ 5	25.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one?

The IUPAC name of (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one (CID 158880424) is (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one.

What is the SMILES notation for (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one?

The canonical SMILES for (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one is C=CC[C@H](C)C(C)(C)C(=O)CC.C=CC[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccc(OC)cc1.CC[C@H](C)C(C)(C)C(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)COCc1ccc(OC)cc1.COC(=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=O.COc1ccc(COC[C@H](C)C=O)cc1.

What is the InChIKey of (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one?

The InChIKey is JCYPZASJDNTUJR-AIXKUGOBSA-N. The full InChI is InChI=1S/C29H50O4Si.C28H50O4Si.C21H40O5Si.C12H16O3.C11H20O/c1-13-14-22(3)29(8,9)27(30)23(4)26(33-34(11,12)28(5,6)7)21(2)19-32-20-24-15-17-25(31-10)18-16-24;1-13-21(3)28(8,9)26(29)22(4)25(32-33(11,12)27(5,6)7)20(2)18-31-19-23-14-16-24(30-10)17-15-23;1-14(13-22)18(26-27(10,11)20(4,5)6)16(3)19(24)21(7,8)15(2)12-17(23)25-9;1-10(7-13)8-15-9-11-3-5-12(14-2)6-4-11;1-6-8-9(3)11(4,5)10(12)7-2/h13,15-18,21-23,26H,1,14,19-20H2,2-12H3;14-17,20-22,25H,13,18-19H2,1-12H3;13-16,18H,12H2,1-11H3;3-7,10H,8-9H2,1-2H3;6,9H,1,7-8H2,2-5H3/t21-,22-,23+,26-;20-,21-,22+,25-;14-,15-,16+,18-;10-;9-/m00010/s1.

What are the key properties of (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one?

(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one has a molecular weight of 1746.76 g/mol, XLogP of 25.09, 48 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethyldec-9-en-5-one;(2S,3S,4R,7S)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(4-methoxyphenyl)methoxy]-2,4,6,6,7-pentamethylnonan-5-one;(2S)-3-[(4-methoxyphenyl)methoxy]-2-methylpropanal;methyl (3S,6R,7S,8R)-7-[tert-butyl(dimethyl)silyl]oxy-3,4,4,6,8-pentamethyl-5,9-dioxononanoate;(5S)-4,4,5-trimethyloct-7-en-3-one is sourced from PubChem (CID 158880424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).