(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide

C27H47NO5Si — CID 11752270

IUPAC(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide
SMILESCOc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N(C)OC)cc1
InChIInChI=1S/C27H47NO5Si/c1-19(22(4)32-18-23-13-15-24(30-9)16-14-23)17-20(2)25(21(3)26(29)28(8)31-10)33-34(11,12)27(5,6)7/h13-17,19,21-22,25H,18H2,1-12H3/b20-17+/t19-,21+,22-,25-/m0/s1
InChIKeyIOCLCDKWJIOPSQ-RNENQKHBSA-N
MW493.76 g/mol
LogP6.23
Rot. Bonds12

About (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide

(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide (PubChem CID 11752270) has the molecular formula C27H47NO5Si and a molecular weight of 493.76 g/mol. Its IUPAC name is (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide.

Molecular Properties

Compound Name(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide
PubChem CID11752270
Molecular FormulaC27H47NO5Si
Molecular Weight493.76 g/mol
Exact Mass493.32
IUPAC Name(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide
SMILESCOc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N(C)OC)cc1
InChIInChI=1S/C27H47NO5Si/c1-19(22(4)32-18-23-13-15-24(30-9)16-14-23)17-20(2)25(21(3)26(29)28(8)31-10)33-34(11,12)27(5,6)7/h13-17,19,21-22,25H,18H2,1-12H3/b20-17+/t19-,21+,22-,25-/m0/s1
InChIKeyIOCLCDKWJIOPSQ-RNENQKHBSA-N
XLogP6.23
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide?
The IUPAC name of (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide (CID 11752270) is (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide.
What is the SMILES notation for (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide?
The canonical SMILES for (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide is COc1ccc(CO[C@@H](C)[C@@H](C)/C=C(\C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)N(C)OC)cc1.
What is the InChIKey of (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide?
The InChIKey is IOCLCDKWJIOPSQ-RNENQKHBSA-N. The full InChI is InChI=1S/C27H47NO5Si/c1-19(22(4)32-18-23-13-15-24(30-9)16-14-23)17-20(2)25(21(3)26(29)28(8)31-10)33-34(11,12)27(5,6)7/h13-17,19,21-22,25H,18H2,1-12H3/b20-17+/t19-,21+,22-,25-/m0/s1.
What are the key properties of (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide?
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide has a molecular weight of 493.76 g/mol, XLogP of 6.23, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-N-methoxy-7-[(4-methoxyphenyl)methoxy]-N,2,4,6-tetramethyloct-4-enamide is sourced from PubChem (CID 11752270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).