[(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate

C41H71NO9Si2 — CID 134831652

About [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate

[(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate (PubChem CID 134831652) has the molecular formula C41H71NO9Si2 and a molecular weight of 778.19 g/mol. Its IUPAC name is [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate.

Molecular Properties

• Compound Name: [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate
• PubChem CID: 134831652
• Molecular Formula: C41H71NO9Si2
• Molecular Weight: 778.19 g/mol
• Exact Mass: 777.47
• IUPAC Name: [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate
• SMILES: CC(=O)N/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](O)C[C@H](O)[C@@H](C)[C@H]1Cc2c(C)c(OC(C)=O)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2C(=O)O1
• InChI: InChI=1S/C41H71NO9Si2/c1-24(2)53(25(3)4,26(5)6)50-35-23-34(48-30(10)44)27(7)31-21-33(49-39(47)38(31)35)28(8)32(45)22-36(46)41(14,15)37(19-18-20-42-29(9)43)51-52(16,17)40(11,12)13/h18,20,23-26,28,32-33,36-37,45-46H,19,21-22H2,1-17H3,(H,42,43)/b20-18+/t28-,32+,33-,36-,37-/m1/s1
• InChIKey: MEYJRYFVOFXDGC-CCJAAVSUSA-N
• XLogP: 8.76
• TPSA: 140.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.19
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate?

The IUPAC name of [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate (CID 134831652) is [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate.

What is the SMILES notation for [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate?

The canonical SMILES for [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate is CC(=O)N/C=C/C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@H](O)C[C@H](O)[C@@H](C)[C@H]1Cc2c(C)c(OC(C)=O)cc(O[Si](C(C)C)(C(C)C)C(C)C)c2C(=O)O1.

What is the InChIKey of [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate?

The InChIKey is MEYJRYFVOFXDGC-CCJAAVSUSA-N. The full InChI is InChI=1S/C41H71NO9Si2/c1-24(2)53(25(3)4,26(5)6)50-35-23-34(48-30(10)44)27(7)31-21-33(49-39(47)38(31)35)28(8)32(45)22-36(46)41(14,15)37(19-18-20-42-29(9)43)51-52(16,17)40(11,12)13/h18,20,23-26,28,32-33,36-37,45-46H,19,21-22H2,1-17H3,(H,42,43)/b20-18+/t28-,32+,33-,36-,37-/m1/s1.

What are the key properties of [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate?

[(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate has a molecular weight of 778.19 g/mol, XLogP of 8.76, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[(E,2R,3S,5R,7R)-10-acetamido-7-[tert-butyl(dimethyl)silyl]oxy-3,5-dihydroxy-6,6-dimethyldec-9-en-2-yl]-5-methyl-1-oxo-8-tri(propan-2-yl)silyloxy-3,4-dihydroisochromen-6-yl] acetate is sourced from PubChem (CID 134831652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).