methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate

C17H26O3Si — CID 23257945

IUPACmethyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESC=C/C=C/C[C@]1(C(=O)OC)[C@H]2CCC=C[C@]21O[Si](C)(C)C
InChIInChI=1S/C17H26O3Si/c1-6-7-9-12-16(15(18)19-2)14-11-8-10-13-17(14,16)20-21(3,4)5/h6-7,9-10,13-14H,1,8,11-12H2,2-5H3/b9-7+/t14-,16-,17+/m1/s1
InChIKeyJQFXMPNZNQOFCL-VIXQFLQDSA-N
MW306.48 g/mol
LogP3.85
Rot. Bonds6

About methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate

methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate (PubChem CID 23257945) has the molecular formula C17H26O3Si and a molecular weight of 306.48 g/mol. Its IUPAC name is methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
PubChem CID23257945
Molecular FormulaC17H26O3Si
Molecular Weight306.48 g/mol
Exact Mass306.17
IUPAC Namemethyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate
SMILESC=C/C=C/C[C@]1(C(=O)OC)[C@H]2CCC=C[C@]21O[Si](C)(C)C
InChIInChI=1S/C17H26O3Si/c1-6-7-9-12-16(15(18)19-2)14-11-8-10-13-17(14,16)20-21(3,4)5/h6-7,9-10,13-14H,1,8,11-12H2,2-5H3/b9-7+/t14-,16-,17+/m1/s1
InChIKeyJQFXMPNZNQOFCL-VIXQFLQDSA-N
XLogP3.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.48
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1R,2S)-1-[(2E)-3-methylpenta-2,4-dienyl]-2-prop-1-en-2-yl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 134874787
cis-methyl (1R,2S)-1-[(2E)-penta-2,4-dienyl]-2-prop-1-en-2-yl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 134875067
2-[Tert-butyl(dimethyl)silyl]oxy-2-(cyclohexen-1-yl)-1-methylcyclopropane-1-carboxylic acid
CID 135075865
Methyl 2-(1-trimethylsilyloxycyclohex-2-en-1-yl)propanoate
CID 101202524
cis-methyl (1S,2R)-1-[(2Z,4E)-hexa-2,4-dienyl]-2-[(E)-prop-1-enyl]-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 10638571
tetramethyl (E)-10-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]dec-8-ene-1,1,6,6-tetracarboxylate
CID 10746534
tetramethyl (E)-9-[2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]-3-methylidenenon-7-ene-1,1,5,5-tetracarboxylate
CID 10770227
cis-methyl (1S,2R)-1-[(2E,4E)-hexa-2,4-dienyl]-2-[(E)-prop-1-enyl]-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 21587839
tetramethyl (E)-10-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]dec-8-ene-1,1,6,6-tetracarboxylate
CID 21638125
tetramethyl (E)-9-[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxy-2-ethenyl-1-methoxycarbonylcyclopropyl]-3-methylidenenon-7-ene-1,1,5,5-tetracarboxylate
CID 21638127
cis-methyl (1R,2S)-1-[(2Z)-penta-2,4-dienyl]-2-prop-1-en-2-yl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 23257943
cis-methyl (1R,2S)-1-[(2Z)-3-methylpenta-2,4-dienyl]-2-prop-1-en-2-yl-2-trimethylsilyloxycyclopropane-1-carboxylate
CID 23257944

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The IUPAC name of methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate (CID 23257945) is methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate.
What is the SMILES notation for methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The canonical SMILES for methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate is C=C/C=C/C[C@]1(C(=O)OC)[C@H]2CCC=C[C@]21O[Si](C)(C)C.
What is the InChIKey of methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
The InChIKey is JQFXMPNZNQOFCL-VIXQFLQDSA-N. The full InChI is InChI=1S/C17H26O3Si/c1-6-7-9-12-16(15(18)19-2)14-11-8-10-13-17(14,16)20-21(3,4)5/h6-7,9-10,13-14H,1,8,11-12H2,2-5H3/b9-7+/t14-,16-,17+/m1/s1.
What are the key properties of methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate?
methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate has a molecular weight of 306.48 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R,7S)-7-[(2E)-penta-2,4-dienyl]-1-trimethylsilyloxybicyclo[4.1.0]hept-2-ene-7-carboxylate is sourced from PubChem (CID 23257945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).