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

C27H44O6Si — CID 90894743

IUPACmethyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESC=C(C=C(C)[C@@H]1C[C@@H](C)C[C@@H](OC(C)=O)[C@H]1CC(=O)C=C(C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O6Si/c1-17-12-23(18(2)14-20(4)33-34(10,11)27(6,7)8)24(25(13-17)32-21(5)28)16-22(29)15-19(3)26(30)31-9/h14-15,17,23-25H,4,12-13,16H2,1-3,5-11H3/t17-,23+,24+,25-/m1/s1
InChIKeyDDWQRQVWCZBIOK-XLRUWRGTSA-N
MW492.73 g/mol
LogP6.14
Rot. Bonds9

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

methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate (PubChem CID 90894743) has the molecular formula C27H44O6Si and a molecular weight of 492.73 g/mol. Its IUPAC name is methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate.

Molecular Properties

Compound Namemethyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
PubChem CID90894743
Molecular FormulaC27H44O6Si
Molecular Weight492.73 g/mol
Exact Mass492.29
IUPAC Namemethyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
SMILESC=C(C=C(C)[C@@H]1C[C@@H](C)C[C@@H](OC(C)=O)[C@H]1CC(=O)C=C(C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H44O6Si/c1-17-12-23(18(2)14-20(4)33-34(10,11)27(6,7)8)24(25(13-17)32-21(5)28)16-22(29)15-19(3)26(30)31-9/h14-15,17,23-25H,4,12-13,16H2,1-3,5-11H3/t17-,23+,24+,25-/m1/s1
InChIKeyDDWQRQVWCZBIOK-XLRUWRGTSA-N
XLogP6.14
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.73
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-6-[(2E)-4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11397756
[(2R,4S,4aR,8aR)-6-[3-[tert-butyl(dimethyl)silyl]oxyprop-1-en-2-yl]-4,4a-dimethyl-7-oxo-1,2,3,4,8,8a-hexahydronaphthalen-2-yl] acetate
CID 16069432
ethyl (3aS,4R,6S,7aR)-6-[tert-butyl(dimethyl)silyl]oxy-3a,4-dimethyl-1,4,5,6,7,7a-hexahydroindene-2-carboxylate
CID 56956557
methyl (3R,3aR,5aR)-3-[tert-butyl(dimethyl)silyl]oxy-3a,5a-dimethyl-6-oxo-1-propan-2-yl-3,4,5,7-tetrahydro-2H-cyclohepta[e]indene-8-carboxylate
CID 138980362
methyl (Z)-5-[(1S,2R,4R,6R)-2-acetyloxy-4-methyl-6-[(E)-4-oxopent-2-en-2-yl]cyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 11406295
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
ethyl (2E,4E)-5-[(1S,2S,4aR,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienoate
CID 71546758
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
methyl 5-[(1S,2R,4R)-2-acetyloxy-4-methyl-6-(4-oxopentan-2-ylidene)cyclohexyl]-2-methyl-4-oxopent-2-enoate
CID 91524828
dimethyl (4R,7E,9E,11E,13E)-4-acetyloxy-13-(acetyloxymethyl)-3,5,14-triethyltricyclo[8.4.2.02,7]hexadeca-7,9,11,13-tetraene-6,11-dicarboxylate
CID 146551833
ethyl (2E,4E)-5-[(1S,2R,4aS,6R,7S,8S,8aS)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]-2-methylpenta-2,4-dienoate
CID 172856934
ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-5-[tert-butyl(dimethyl)silyl]oxy-4-formyl-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
CID 10477249

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The IUPAC name of methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate (CID 90894743) is methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate.
What is the SMILES notation for methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The canonical SMILES for methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate is C=C(C=C(C)[C@@H]1C[C@@H](C)C[C@@H](OC(C)=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 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
The InChIKey is DDWQRQVWCZBIOK-XLRUWRGTSA-N. The full InChI is InChI=1S/C27H44O6Si/c1-17-12-23(18(2)14-20(4)33-34(10,11)27(6,7)8)24(25(13-17)32-21(5)28)16-22(29)15-19(3)26(30)31-9/h14-15,17,23-25H,4,12-13,16H2,1-3,5-11H3/t17-,23+,24+,25-/m1/s1.
What are the key properties of methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate?
methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate has a molecular weight of 492.73 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(1S,2R,4R,6R)-2-acetyloxy-6-[4-[tert-butyl(dimethyl)silyl]oxypenta-2,4-dien-2-yl]-4-methylcyclohexyl]-2-methyl-4-oxopent-2-enoate is sourced from PubChem (CID 90894743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).