(E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide

C27H43NO5Si — CID 134944876

IUPAC(E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(=C/[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)Cc1ccccc1
InChIInChI=1S/C27H43NO5Si/c1-10-28(11-2)24(29)20(17-19-15-13-12-14-16-19)18-21-22-23(32-27(6,7)31-22)25(30-21)33-34(8,9)26(3,4)5/h12-16,18,21-23,25H,10-11,17H2,1-9H3/b20-18+/t21-,22+,23+,25-/m1/s1
InChIKeyMXSHOGRPRVZMKN-QXWRWLOFSA-N
MW489.73 g/mol
LogP5.29
Rot. Bonds8

About (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide

(E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide (PubChem CID 134944876) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide
PubChem CID134944876
Molecular FormulaC27H43NO5Si
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Name(E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide
SMILESCCN(CC)C(=O)/C(=C/[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)Cc1ccccc1
InChIInChI=1S/C27H43NO5Si/c1-10-28(11-2)24(29)20(17-19-15-13-12-14-16-19)18-21-22-23(32-27(6,7)31-22)25(30-21)33-34(8,9)26(3,4)5/h12-16,18,21-23,25H,10-11,17H2,1-9H3/b20-18+/t21-,22+,23+,25-/m1/s1
InChIKeyMXSHOGRPRVZMKN-QXWRWLOFSA-N
XLogP5.29
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide?
The IUPAC name of (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide (CID 134944876) is (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide.
What is the SMILES notation for (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide?
The canonical SMILES for (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide is CCN(CC)C(=O)/C(=C/[C@H]1O[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21)Cc1ccccc1.
What is the InChIKey of (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide?
The InChIKey is MXSHOGRPRVZMKN-QXWRWLOFSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-10-28(11-2)24(29)20(17-19-15-13-12-14-16-19)18-21-22-23(32-27(6,7)31-22)25(30-21)33-34(8,9)26(3,4)5/h12-16,18,21-23,25H,10-11,17H2,1-9H3/b20-18+/t21-,22+,23+,25-/m1/s1.
What are the key properties of (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide?
(E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide has a molecular weight of 489.73 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(3aS,4R,6R,6aS)-4-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-benzyl-N,N-diethylprop-2-enamide is sourced from PubChem (CID 134944876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).