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

C25H42O5Si — CID 90243260

IUPACmethyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESC=C(/C=C(\C)[C@@H]1C[C@@H](C)C[C@@H](O)[C@H]1CC(=O)/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O5Si/c1-16-11-21(17(2)13-19(4)30-31(9,10)25(5,6)7)22(23(27)12-16)15-20(26)14-18(3)24(28)29-8/h13-14,16,21-23,27H,4,11-12,15H2,1-3,5-10H3/b17-13+,18-14-/t16-,21+,22+,23-/m1/s1
InChIKeyAOTKFUXQSJGODN-QIXYMWPBSA-N
MW450.69 g/mol
LogP5.57
Rot. Bonds8

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

methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate (PubChem CID 90243260) has the molecular formula C25H42O5Si and a molecular weight of 450.69 g/mol. Its IUPAC name is methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
PubChem CID90243260
Molecular FormulaC25H42O5Si
Molecular Weight450.69 g/mol
Exact Mass450.28
IUPAC Namemethyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESC=C(/C=C(\C)[C@@H]1C[C@@H](C)C[C@@H](O)[C@H]1CC(=O)/C=C(/C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42O5Si/c1-16-11-21(17(2)13-19(4)30-31(9,10)25(5,6)7)22(23(27)12-16)15-20(26)14-18(3)24(28)29-8/h13-14,16,21-23,27H,4,11-12,15H2,1-3,5-10H3/b17-13+,18-14-/t16-,21+,22+,23-/m1/s1
InChIKeyAOTKFUXQSJGODN-QIXYMWPBSA-N
XLogP5.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.69
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate (CID 90243260) is methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate is C=C(/C=C(\C)[C@@H]1C[C@@H](C)C[C@@H](O)[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-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The InChIKey is AOTKFUXQSJGODN-QIXYMWPBSA-N. The full InChI is InChI=1S/C25H42O5Si/c1-16-11-21(17(2)13-19(4)30-31(9,10)25(5,6)7)22(23(27)12-16)15-20(26)14-18(3)24(28)29-8/h13-14,16,21-23,27H,4,11-12,15H2,1-3,5-10H3/b17-13+,18-14-/t16-,21+,22+,23-/m1/s1.
What are the key properties of methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate has a molecular weight of 450.69 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-[(1S,2R,4R,6R)-2-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-6-hydroxy-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 90243260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).