(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide

C27H49NO4Si2 — CID 11134977

IUPAC(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide
SMILESC=CCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C27H49NO4Si2/c1-12-13-19-22(29)23(31-33(8,9)26(2,3)4)24(32-34(10,11)27(5,6)7)25(30)28-20-21-17-15-14-16-18-21/h12,14-18,22-24,29H,1,13,19-20H2,2-11H3,(H,28,30)/t22-,23+,24-/m0/s1
InChIKeyWXINKXZHDFRDSM-VXNXHJTFSA-N
MW507.86 g/mol
LogP6.41
Rot. Bonds12

About (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide

(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide (PubChem CID 11134977) has the molecular formula C27H49NO4Si2 and a molecular weight of 507.86 g/mol. Its IUPAC name is (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide.

Molecular Properties

Compound Name(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide
PubChem CID11134977
Molecular FormulaC27H49NO4Si2
Molecular Weight507.86 g/mol
Exact Mass507.32
IUPAC Name(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide
SMILESC=CCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCc1ccccc1
InChIInChI=1S/C27H49NO4Si2/c1-12-13-19-22(29)23(31-33(8,9)26(2,3)4)24(32-34(10,11)27(5,6)7)25(30)28-20-21-17-15-14-16-18-21/h12,14-18,22-24,29H,1,13,19-20H2,2-11H3,(H,28,30)/t22-,23+,24-/m0/s1
InChIKeyWXINKXZHDFRDSM-VXNXHJTFSA-N
XLogP6.41
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.86
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide?
The IUPAC name of (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide (CID 11134977) is (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide.
What is the SMILES notation for (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide?
The canonical SMILES for (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide is C=CCC[C@H](O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)C(=O)NCc1ccccc1.
What is the InChIKey of (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide?
The InChIKey is WXINKXZHDFRDSM-VXNXHJTFSA-N. The full InChI is InChI=1S/C27H49NO4Si2/c1-12-13-19-22(29)23(31-33(8,9)26(2,3)4)24(32-34(10,11)27(5,6)7)25(30)28-20-21-17-15-14-16-18-21/h12,14-18,22-24,29H,1,13,19-20H2,2-11H3,(H,28,30)/t22-,23+,24-/m0/s1.
What are the key properties of (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide?
(2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide has a molecular weight of 507.86 g/mol, XLogP of 6.41, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-N-benzyl-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]-4-hydroxyoct-7-enamide is sourced from PubChem (CID 11134977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).