(4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one

C40H67NO8Si2 — CID 11029023

About (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one (PubChem CID 11029023) has the molecular formula C40H67NO8Si2 and a molecular weight of 746.15 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 11029023
• Molecular Formula: C40H67NO8Si2
• Molecular Weight: 746.15 g/mol
• Exact Mass: 745.44
• IUPAC Name: (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one
• SMILES: C=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@@H]1CC=C[C@@H](CCOCOC)O1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
• InChI: InChI=1S/C40H67NO8Si2/c1-30(24-36(49-51(11,12)40(5,6)7)28-47-50(9,10)39(2,3)4)23-32(26-35-20-16-19-34(48-35)21-22-45-29-44-8)37(42)41-33(27-46-38(41)43)25-31-17-14-13-15-18-31/h13-19,32-36H,1,20-29H2,2-12H3/t32-,33-,34-,35-,36-/m0/s1
• InChIKey: CQMDSMYBTNGVPB-XYPUQJIVSA-N
• XLogP: 9.06
• TPSA: 92.76 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.15
LogP ≤ 5	9.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one (CID 11029023) is (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one is C=C(C[C@@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C[C@@H](C[C@@H]1CC=C[C@@H](CCOCOC)O1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one?

The InChIKey is CQMDSMYBTNGVPB-XYPUQJIVSA-N. The full InChI is InChI=1S/C40H67NO8Si2/c1-30(24-36(49-51(11,12)40(5,6)7)28-47-50(9,10)39(2,3)4)23-32(26-35-20-16-19-34(48-35)21-22-45-29-44-8)37(42)41-33(27-46-38(41)43)25-31-17-14-13-15-18-31/h13-19,32-36H,1,20-29H2,2-12H3/t32-,33-,34-,35-,36-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one has a molecular weight of 746.15 g/mol, XLogP of 9.06, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S,6S)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2-[[(2S,6R)-6-[2-(methoxymethoxy)ethyl]-3,6-dihydro-2H-pyran-2-yl]methyl]-4-methylideneheptanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11029023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).