1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate

C54H77NO13Si — CID 159387982

About 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate

1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate (PubChem CID 159387982) has the molecular formula C54H77NO13Si and a molecular weight of 976.29 g/mol. Its IUPAC name is 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate.

Molecular Properties

• Compound Name: 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate
• PubChem CID: 159387982
• Molecular Formula: C54H77NO13Si
• Molecular Weight: 976.29 g/mol
• Exact Mass: 975.52
• IUPAC Name: 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate
• SMILES: C=C(C)CC(OC)[C@H](C)C(=O)O.COC(=O)c1c(OCc2ccc(OC)cc2)cc(OCc2ccc(OC)cc2)c(C)c1CC=O.[C-]#[N+][C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](CC(=O)CC)O1
• InChI: InChI=1S/C27H28O7.C18H33NO3Si.C9H16O3/c1-18-23(13-14-28)26(27(29)32-4)25(34-17-20-7-11-22(31-3)12-8-20)15-24(18)33-16-19-5-9-21(30-2)10-6-19;1-10-13(20)11-14-18(5,6)15(12-16(19-7)21-14)22-23(8,9)17(2,3)4;1-6(2)5-8(12-4)7(3)9(10)11/h5-12,14-15H,13,16-17H2,1-4H3;14-16H,10-12H2,1-6,8-9H3;7-8H,1,5H2,2-4H3,(H,10,11)/t;14-,15-,16+;7-,8?/m.10/s1
• InChIKey: LLTBDIJYKLKMHN-TVIRNJNESA-N
• XLogP: 11.19
• TPSA: 166.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 21
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	976.29
LogP ≤ 5	11.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate?

The IUPAC name of 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate (CID 159387982) is 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate.

What is the SMILES notation for 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate?

The canonical SMILES for 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate is C=C(C)CC(OC)[C@H](C)C(=O)O.COC(=O)c1c(OCc2ccc(OC)cc2)cc(OCc2ccc(OC)cc2)c(C)c1CC=O.[C-]#[N+][C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)C(C)(C)[C@@H](CC(=O)CC)O1.

What is the InChIKey of 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate?

The InChIKey is LLTBDIJYKLKMHN-TVIRNJNESA-N. The full InChI is InChI=1S/C27H28O7.C18H33NO3Si.C9H16O3/c1-18-23(13-14-28)26(27(29)32-4)25(34-17-20-7-11-22(31-3)12-8-20)15-24(18)33-16-19-5-9-21(30-2)10-6-19;1-10-13(20)11-14-18(5,6)15(12-16(19-7)21-14)22-23(8,9)17(2,3)4;1-6(2)5-8(12-4)7(3)9(10)11/h5-12,14-15H,13,16-17H2,1-4H3;14-16H,10-12H2,1-6,8-9H3;7-8H,1,5H2,2-4H3,(H,10,11)/t;14-,15-,16+;7-,8?/m.10/s1.

What are the key properties of 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate?

1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate has a molecular weight of 976.29 g/mol, XLogP of 11.19, 21 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-isocyano-3,3-dimethyloxan-2-yl]butan-2-one;(2S)-3-methoxy-2,5-dimethylhex-5-enoic acid;methyl 4,6-bis[(4-methoxyphenyl)methoxy]-3-methyl-2-(2-oxoethyl)benzoate is sourced from PubChem (CID 159387982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).