6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one

C43H79NO10Si — CID 174067815

About 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 174067815) has the molecular formula C43H79NO10Si and a molecular weight of 798.19 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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• PubChem CID: 174067815
• Molecular Formula: C43H79NO10Si
• Molecular Weight: 798.19 g/mol
• Exact Mass: 797.55
• IUPAC Name: 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one
• SMILES: C=CCOCC1CC(N(C)C)C(C)[C@H](O[C@H]([C@@H](C)C2=C(C)C(=O)OC(C)(C)O2)[C@@](C)(C[C@@H](C)C(O)/C(C)=C/[C@](C)(O)[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)O1
• InChI: InChI=1S/C43H79NO10Si/c1-20-22-49-26-32-23-33(44(15)16)29(5)39(50-32)51-37(30(6)36-31(7)38(46)53-41(11,12)52-36)43(14,48-17)25-28(4)35(45)27(3)24-42(13,47)34(21-2)54-55(18,19)40(8,9)10/h20,24,28-30,32-35,37,39,45,47H,1,21-23,25-26H2,2-19H3/b27-24+/t28-,29?,30+,32?,33?,34-,35?,37-,39+,42+,43-/m1/s1
• InChIKey: SRHDRFBGBZUVSD-KYSDIELYSA-N
• XLogP: 7.76
• TPSA: 125.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	798.19
LogP ≤ 5	7.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one (CID 174067815) is 6-[(E,2R,3R,4R,6R,10S,11R)-11-[tert-butyl(dimethyl)silyl]oxy-3-[(2S)-4-(dimethylamino)-3-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one is C=CCOCC1CC(N(C)C)C(C)[C@H](O[C@H]([C@@H](C)C2=C(C)C(=O)OC(C)(C)O2)[C@@](C)(C[C@@H](C)C(O)/C(C)=C/[C@](C)(O)[C@@H](CC)O[Si](C)(C)C(C)(C)C)OC)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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one?

The InChIKey is SRHDRFBGBZUVSD-KYSDIELYSA-N. The full InChI is InChI=1S/C43H79NO10Si/c1-20-22-49-26-32-23-33(44(15)16)29(5)39(50-32)51-37(30(6)36-31(7)38(46)53-41(11,12)52-36)43(14,48-17)25-28(4)35(45)27(3)24-42(13,47)34(21-2)54-55(18,19)40(8,9)10/h20,24,28-30,32-35,37,39,45,47H,1,21-23,25-26H2,2-19H3/b27-24+/t28-,29?,30+,32?,33?,34-,35?,37-,39+,42+,43-/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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one has a molecular weight of 798.19 g/mol, XLogP of 7.76, 20 rotatable bonds, 2 hydrogen bond donors, and 11 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-methyl-6-(prop-2-enoxymethyl)oxan-2-yl]oxy-7,10-dihydroxy-4-methoxy-4,6,8,10-tetramethyltridec-8-en-2-yl]-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 174067815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).