6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one

C39H71NO9Si — CID 157443181

About 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one

6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 157443181) has the molecular formula C39H71NO9Si and a molecular weight of 726.08 g/mol. Its IUPAC name is 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one.

Molecular Properties

• Compound Name: 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• PubChem CID: 157443181
• Molecular Formula: C39H71NO9Si
• Molecular Weight: 726.08 g/mol
• Exact Mass: 725.49
• IUPAC Name: 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• SMILES: CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1
• InChI: InChI=1S/C39H71NO9Si/c1-19-31(49-50(17,18)36(7,8)9)38(12,43)21-20-30(41)24(2)23-39(13,44-16)33(27(5)32-28(6)34(42)48-37(10,11)47-32)46-35-26(4)29(40(14)15)22-25(3)45-35/h20-21,24-27,29,31,33,35,43H,19,22-23H2,1-18H3/b21-20+/t24-,25?,26?,27+,29?,31-,33-,35+,38+,39-/m1/s1
• InChIKey: KZBOZFIHZRZZOF-SBLKCLSFSA-N
• XLogP: 7.40
• TPSA: 112.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.08
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The IUPAC name of 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (CID 157443181) is 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one.

What is the SMILES notation for 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The canonical SMILES for 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@](C)(O)/C=C/C(=O)[C@H](C)C[C@@](C)(OC)[C@H](O[C@@H]1OC(C)CC(N(C)C)C1C)[C@@H](C)C1=C(C)C(=O)OC(C)(C)O1.

What is the InChIKey of 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The InChIKey is KZBOZFIHZRZZOF-SBLKCLSFSA-N. The full InChI is InChI=1S/C39H71NO9Si/c1-19-31(49-50(17,18)36(7,8)9)38(12,43)21-20-30(41)24(2)23-39(13,44-16)33(27(5)32-28(6)34(42)48-37(10,11)47-32)46-35-26(4)29(40(14)15)22-25(3)45-35/h20-21,24-27,29,31,33,35,43H,19,22-23H2,1-18H3/b21-20+/t24-,25?,26?,27+,29?,31-,33-,35+,38+,39-/m1/s1.

What are the key properties of 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one has a molecular weight of 726.08 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3,6-dimethyloxan-2-yl]oxy-10-hydroxy-4-methoxy-4,6,10-trimethyl-7-oxotridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 157443181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).