(E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid

C28H41NO6Si — CID 67856608

IUPAC(E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H]2O[C@@]1(/C=C/CCC(CC(=O)O)O[Si](C)(C)C(C)(C)C)CC2=O
InChIInChI=1S/C28H41NO6Si/c1-27(2,3)36(5,6)35-21(16-25(31)32)14-10-11-15-28-18-23(30)24(34-28)17-22(28)26(33)29(4)19-20-12-8-7-9-13-20/h7-9,11-13,15,21-22,24H,10,14,16-19H2,1-6H3,(H,31,32)/b15-11+/t21?,22-,24-,28-/m0/s1
InChIKeyJIQSZPVWBJULJK-NSWONSRRSA-N
MW515.72 g/mol
LogP4.96
Rot. Bonds11

About (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid

(E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid (PubChem CID 67856608) has the molecular formula C28H41NO6Si and a molecular weight of 515.72 g/mol. Its IUPAC name is (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid.

Molecular Properties

Compound Name(E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid
PubChem CID67856608
Molecular FormulaC28H41NO6Si
Molecular Weight515.72 g/mol
Exact Mass515.27
IUPAC Name(E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid
SMILESCN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H]2O[C@@]1(/C=C/CCC(CC(=O)O)O[Si](C)(C)C(C)(C)C)CC2=O
InChIInChI=1S/C28H41NO6Si/c1-27(2,3)36(5,6)35-21(16-25(31)32)14-10-11-15-28-18-23(30)24(34-28)17-22(28)26(33)29(4)19-20-12-8-7-9-13-20/h7-9,11-13,15,21-22,24H,10,14,16-19H2,1-6H3,(H,31,32)/b15-11+/t21?,22-,24-,28-/m0/s1
InChIKeyJIQSZPVWBJULJK-NSWONSRRSA-N
XLogP4.96
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.72
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid with MolForge

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Related Compounds

(3R)-N-benzyl-3-[tert-butyl(dimethyl)silyl]oxy-N-methylpent-4-enamide
CID 10065434
(Z,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxydec-6-enoic acid
CID 25180974
(3R)-7-[(2S,3R)-1-benzyl-3-methyl-5-oxopyrrolidin-2-yl]-3-[tert-butyl(dimethyl)silyl]oxy-5-oxohept-6-enoic acid
CID 57034680
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(2S,4R,5S)-5-[(1E,3S,4S,5E)-4-hydroxy-6-iodo-3,5-dimethylhexa-1,5-dienyl]-4-methyl-2-phenyl-1,3-dioxolan-4-yl]pentanoic acid
CID 171561790
methyl (2R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134996745
N-benzyl-N-butyl-3-[tert-butyl(dimethyl)silyl]oxypentanamide
CID 44605919
(2R)-2-[tert-butyl(dimethyl)silyl]oxy-4-phenylbutan-1-ol
CID 139246891
ethyl (3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-phenylmethoxypentanoate
CID 11222352
3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoic acid
CID 14110577
benzyl (3S)-4-bromo-3-[tert-butyl(dimethyl)silyl]oxybutanoate
CID 141383140
tert-butyl-dimethyl-[(Z)-1-phenyloct-5-en-3-yl]oxysilane;carbon dioxide
CID 158278224
ethyl (E,5R)-5-[tert-butyl(dimethyl)silyl]oxy-9-phenylnon-2-enoate
CID 134835436

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid?
The IUPAC name of (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid (CID 67856608) is (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid.
What is the SMILES notation for (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid?
The canonical SMILES for (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid is CN(Cc1ccccc1)C(=O)[C@@H]1C[C@@H]2O[C@@]1(/C=C/CCC(CC(=O)O)O[Si](C)(C)C(C)(C)C)CC2=O.
What is the InChIKey of (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid?
The InChIKey is JIQSZPVWBJULJK-NSWONSRRSA-N. The full InChI is InChI=1S/C28H41NO6Si/c1-27(2,3)36(5,6)35-21(16-25(31)32)14-10-11-15-28-18-23(30)24(34-28)17-22(28)26(33)29(4)19-20-12-8-7-9-13-20/h7-9,11-13,15,21-22,24H,10,14,16-19H2,1-6H3,(H,31,32)/b15-11+/t21?,22-,24-,28-/m0/s1.
What are the key properties of (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid?
(E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid has a molecular weight of 515.72 g/mol, XLogP of 4.96, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(1R,2R,4S)-2-[benzyl(methyl)carbamoyl]-5-oxo-7-oxabicyclo[2.2.1]heptan-1-yl]-3-[tert-butyl(dimethyl)silyl]oxyhept-6-enoic acid is sourced from PubChem (CID 67856608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).