methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate

C26H44O4Si — CID 58520966

IUPACmethyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESC=C(/C=C(\C)[C@@H]1C[C@@H](C)CC(C)[C@H]1CC(=O)/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/c1-17-12-18(2)24(16-22(27)15-20(4)25(28)29-9)23(13-17)19(3)14-21(5)30-31(10,11)26(6,7)8/h14-15,17-18,23-24H,5,12-13,16H2,1-4,6-11H3/b19-14+,20-15-/t17-,18?,23-,24+/m0/s1
InChIKeyDJEXGNOJCYQNFZ-MUJBQNNXSA-N
MW448.72 g/mol
LogP6.85
Rot. Bonds8

About methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate

methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate (PubChem CID 58520966) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate
PubChem CID58520966
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Namemethyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESC=C(/C=C(\C)[C@@H]1C[C@@H](C)CC(C)[C@H]1CC(=O)/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/c1-17-12-18(2)24(16-22(27)15-20(4)25(28)29-9)23(13-17)19(3)14-21(5)30-31(10,11)26(6,7)8/h14-15,17-18,23-24H,5,12-13,16H2,1-4,6-11H3/b19-14+,20-15-/t17-,18?,23-,24+/m0/s1
InChIKeyDJEXGNOJCYQNFZ-MUJBQNNXSA-N
XLogP6.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate (CID 58520966) is methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate is C=C(/C=C(\C)[C@@H]1C[C@@H](C)CC(C)[C@H]1CC(=O)/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The InChIKey is DJEXGNOJCYQNFZ-MUJBQNNXSA-N. The full InChI is InChI=1S/C26H44O4Si/c1-17-12-18(2)24(16-22(27)15-20(4)25(28)29-9)23(13-17)19(3)14-21(5)30-31(10,11)26(6,7)8/h14-15,17-18,23-24H,5,12-13,16H2,1-4,6-11H3/b19-14+,20-15-/t17-,18?,23-,24+/m0/s1.
What are the key properties of methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate has a molecular weight of 448.72 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(1R,2R,4S,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4,6-dimethylcyclohexyl]-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 58520966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).