methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate

C17H32O4Si — CID 10892814

IUPACmethyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1OC(C)(C)CCC[C@@]1(C)O[Si](C)(C)C
InChIInChI=1S/C17H32O4Si/c1-16(2)12-9-13-17(3,21-22(5,6)7)14(20-16)10-8-11-15(18)19-4/h8,11,14H,9-10,12-13H2,1-7H3/b11-8+/t14-,17+/m0/s1
InChIKeyXMGPPYBFWKILGT-FVXSSJTDSA-N
MW328.53 g/mol
LogP4.06
Rot. Bonds5

About methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate

methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate (PubChem CID 10892814) has the molecular formula C17H32O4Si and a molecular weight of 328.53 g/mol. Its IUPAC name is methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate
PubChem CID10892814
Molecular FormulaC17H32O4Si
Molecular Weight328.53 g/mol
Exact Mass328.21
IUPAC Namemethyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate
SMILESCOC(=O)/C=C/C[C@@H]1OC(C)(C)CCC[C@@]1(C)O[Si](C)(C)C
InChIInChI=1S/C17H32O4Si/c1-16(2)12-9-13-17(3,21-22(5,6)7)14(20-16)10-8-11-15(18)19-4/h8,11,14H,9-10,12-13H2,1-7H3/b11-8+/t14-,17+/m0/s1
InChIKeyXMGPPYBFWKILGT-FVXSSJTDSA-N
XLogP4.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.53
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate (CID 10892814) is methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate is COC(=O)/C=C/C[C@@H]1OC(C)(C)CCC[C@@]1(C)O[Si](C)(C)C.
What is the InChIKey of methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate?
The InChIKey is XMGPPYBFWKILGT-FVXSSJTDSA-N. The full InChI is InChI=1S/C17H32O4Si/c1-16(2)12-9-13-17(3,21-22(5,6)7)14(20-16)10-8-11-15(18)19-4/h8,11,14H,9-10,12-13H2,1-7H3/b11-8+/t14-,17+/m0/s1.
What are the key properties of methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate?
methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate has a molecular weight of 328.53 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2S,3R)-3,7,7-trimethyl-3-trimethylsilyloxyoxepan-2-yl]but-2-enoate is sourced from PubChem (CID 10892814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).