methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate

C25H34O4Si — CID 177388261

IUPACmethyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1=C2C[C@](C)(C#C/C=C\C#C[C@@H]2O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H34O4Si/c1-18(26)22(23(27)28-6)19-14-16-25(5)15-12-10-9-11-13-21(20(19)17-25)29-30(7,8)24(2,3)4/h9-10,21-22H,14,16-17H2,1-8H3/b10-9-/t21-,22?,25+/m0/s1
InChIKeyKMGBDKYBPRNVMO-QUEGQLIKSA-N
MW426.63 g/mol
LogP4.82
Rot. Bonds5

About methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate

methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate (PubChem CID 177388261) has the molecular formula C25H34O4Si and a molecular weight of 426.63 g/mol. Its IUPAC name is methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate
PubChem CID177388261
Molecular FormulaC25H34O4Si
Molecular Weight426.63 g/mol
Exact Mass426.22
IUPAC Namemethyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C1=C2C[C@](C)(C#C/C=C\C#C[C@@H]2O[Si](C)(C)C(C)(C)C)CC1
InChIInChI=1S/C25H34O4Si/c1-18(26)22(23(27)28-6)19-14-16-25(5)15-12-10-9-11-13-21(20(19)17-25)29-30(7,8)24(2,3)4/h9-10,21-22H,14,16-17H2,1-8H3/b10-9-/t21-,22?,25+/m0/s1
InChIKeyKMGBDKYBPRNVMO-QUEGQLIKSA-N
XLogP4.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.63
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate with MolForge

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Related Compounds

methyl (2R,5Z,9S,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134901236
methyl 5-[(4S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-oxopentanoate
CID 134918902
methyl (2R,5Z,10R,11R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.3.1]trideca-1(12),5-dien-3,7-diyne-10-carboxylate
CID 134976161
methyl (2S,5Z,10S)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate
CID 134977138
methyl (2S,5Z,10R)-2-[tert-butyl(dimethyl)silyl]oxy-11-methoxybicyclo[7.2.2]trideca-1(11),5-dien-3,7-diyne-10-carboxylate
CID 134978373
[(1S,3R,7S,8S,8aR)-8-[(5S)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 59768126
dimethyl 2-[2-((1S,6R)-2-{[tert-butyl(dimethyl)silyl]oxy}-1,6-dimethyl-3-cyclohexen-1-yl)ethyl]malonate
CID 13967081
dimethyl 2-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-2-(cyclohexylmethyl)propanedioate
CID 16720062
dimethyl 2-[[(1S,4R)-2-bicyclo[2.2.1]hepta-2,5-dienyl]methyl]-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate
CID 17755914
Dimethyl 2-(2-bicyclo[2.2.1]hepta-2,5-dienylmethyl)-2-[4-[tert-butyl(dimethyl)silyl]oxybut-2-ynyl]propanedioate
CID 73409299
[(1S,3R,7S,8S,8aR)-8-[(5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptyl]-3,7-dimethyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] 2,2-dimethylbutanoate
CID 89186815
dimethyl 2-[2-[(1S,2S,6R)-2-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethylcyclohex-3-en-1-yl]ethyl]propanedioate
CID 99771717

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate?
The IUPAC name of methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate (CID 177388261) is methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate.
What is the SMILES notation for methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate?
The canonical SMILES for methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate is COC(=O)C(C(C)=O)C1=C2C[C@](C)(C#C/C=C\C#C[C@@H]2O[Si](C)(C)C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate?
The InChIKey is KMGBDKYBPRNVMO-QUEGQLIKSA-N. The full InChI is InChI=1S/C25H34O4Si/c1-18(26)22(23(27)28-6)19-14-16-25(5)15-12-10-9-11-13-21(20(19)17-25)29-30(7,8)24(2,3)4/h9-10,21-22H,14,16-17H2,1-8H3/b10-9-/t21-,22?,25+/m0/s1.
What are the key properties of methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate?
methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate has a molecular weight of 426.63 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,4E,8S)-8-[tert-butyl(dimethyl)silyl]oxy-1-methyl-10-bicyclo[7.3.1]trideca-4,9-dien-2,6-diynyl]-3-oxobutanoate is sourced from PubChem (CID 177388261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).