(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid

C42H72O8Si2 — CID 101185242

About (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid

(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid (PubChem CID 101185242) has the molecular formula C42H72O8Si2 and a molecular weight of 761.20 g/mol. Its IUPAC name is (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid.

Molecular Properties

• Compound Name: (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
• PubChem CID: 101185242
• Molecular Formula: C42H72O8Si2
• Molecular Weight: 761.20 g/mol
• Exact Mass: 760.48
• IUPAC Name: (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid
• SMILES: C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)O)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1C[C@@H](O)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C42H72O8Si2/c1-29-22-23-46-33(25-29)20-21-36(49-51(10,11)41(4,5)6)35(43)28-37-40(48-37)38(50-52(12,13)42(7,8)9)27-31(3)24-30(2)26-34-18-14-16-32(47-34)17-15-19-39(44)45/h14-16,19-22,30,32-38,40,43H,3,17-18,23-28H2,1-2,4-13H3,(H,44,45)/b19-15-,21-20+/t30-,32-,33+,34-,35+,36-,37-,38-,40+/m0/s1
• InChIKey: RLMQKKOTJSHBCA-WVTDVDFWSA-N
• XLogP: 9.68
• TPSA: 106.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.20
LogP ≤ 5	9.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

The IUPAC name of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid (CID 101185242) is (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid.

What is the SMILES notation for (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

The canonical SMILES for (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid is C=C(C[C@H](C)C[C@@H]1CC=C[C@@H](C/C=C\C(=O)O)O1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[C@H]1C[C@@H](O)[C@H](/C=C/[C@@H]1CC(C)=CCO1)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

The InChIKey is RLMQKKOTJSHBCA-WVTDVDFWSA-N. The full InChI is InChI=1S/C42H72O8Si2/c1-29-22-23-46-33(25-29)20-21-36(49-51(10,11)41(4,5)6)35(43)28-37-40(48-37)38(50-52(12,13)42(7,8)9)27-31(3)24-30(2)26-34-18-14-16-32(47-34)17-15-19-39(44)45/h14-16,19-22,30,32-38,40,43H,3,17-18,23-28H2,1-2,4-13H3,(H,44,45)/b19-15-,21-20+/t30-,32-,33+,34-,35+,36-,37-,38-,40+/m0/s1.

What are the key properties of (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid?

(Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid has a molecular weight of 761.20 g/mol, XLogP of 9.68, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-[(2R,6R)-2-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-6-[(2R,3S)-3-[(E,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-hydroxy-5-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]pent-4-enyl]oxiran-2-yl]-2-methyl-4-methylidenehexyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoic acid is sourced from PubChem (CID 101185242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).