methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate

C22H36O4Si — CID 135009486

IUPACmethyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-8-12-19(21(23)24-5)20(26-27(6,7)22(2,3)4)15-16-25-17-18-13-10-9-11-14-18/h8-11,13-14,19-20H,1,12,15-17H2,2-7H3/t19-,20+/m1/s1
InChIKeyKTDANJLJTBGKIM-UXHICEINSA-N
MW392.61 g/mol
LogP5.35
Rot. Bonds11

About methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate

methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate (PubChem CID 135009486) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate
PubChem CID135009486
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Namemethyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate
SMILESC=CC[C@@H](C(=O)OC)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H36O4Si/c1-8-12-19(21(23)24-5)20(26-27(6,7)22(2,3)4)15-16-25-17-18-13-10-9-11-14-18/h8-11,13-14,19-20H,1,12,15-17H2,2-7H3/t19-,20+/m1/s1
InChIKeyKTDANJLJTBGKIM-UXHICEINSA-N
XLogP5.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.61
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate?
The IUPAC name of methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate (CID 135009486) is methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate.
What is the SMILES notation for methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate?
The canonical SMILES for methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate is C=CC[C@@H](C(=O)OC)[C@H](CCOCc1ccccc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate?
The InChIKey is KTDANJLJTBGKIM-UXHICEINSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-8-12-19(21(23)24-5)20(26-27(6,7)22(2,3)4)15-16-25-17-18-13-10-9-11-14-18/h8-11,13-14,19-20H,1,12,15-17H2,2-7H3/t19-,20+/m1/s1.
What are the key properties of methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate?
methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate has a molecular weight of 392.61 g/mol, XLogP of 5.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-phenylmethoxypropyl]pent-4-enoate is sourced from PubChem (CID 135009486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).