[(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate

C25H40O4Si — CID 11984385

IUPAC[(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate
SMILESCCCCC/C=C\CC1=C[C@H]2C(O[Si](C)(C)C(C)(C)C)[C@]1(OC(C)=O)C=C[C@H]2C=O
InChIInChI=1S/C25H40O4Si/c1-8-9-10-11-12-13-14-21-17-22-20(18-26)15-16-25(21,28-19(2)27)23(22)29-30(6,7)24(3,4)5/h12-13,15-18,20,22-23H,8-11,14H2,1-7H3/b13-12-/t20-,22+,23?,25-/m0/s1
InChIKeyPTZJNRDTIDTXFD-DJMXWPHVSA-N
MW432.68 g/mol
LogP6.15
Rot. Bonds10

About [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate

[(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate (PubChem CID 11984385) has the molecular formula C25H40O4Si and a molecular weight of 432.68 g/mol. Its IUPAC name is [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate.

Molecular Properties

Compound Name[(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate
PubChem CID11984385
Molecular FormulaC25H40O4Si
Molecular Weight432.68 g/mol
Exact Mass432.27
IUPAC Name[(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate
SMILESCCCCC/C=C\CC1=C[C@H]2C(O[Si](C)(C)C(C)(C)C)[C@]1(OC(C)=O)C=C[C@H]2C=O
InChIInChI=1S/C25H40O4Si/c1-8-9-10-11-12-13-14-21-17-22-20(18-26)15-16-25(21,28-19(2)27)23(22)29-30(6,7)24(3,4)5/h12-13,15-18,20,22-23H,8-11,14H2,1-7H3/b13-12-/t20-,22+,23?,25-/m0/s1
InChIKeyPTZJNRDTIDTXFD-DJMXWPHVSA-N
XLogP6.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.68
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate with MolForge

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Related Compounds

(2S,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
CID 15678266
(2S,4S,5R,6S,7E,9S,10S)-9-[2-[hydroxy(dimethyl)silyl]-2-methylpropyl]-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
CID 89209582
tert-butyl (E,6R)-8-[(2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-6-(2-oxoethyl)-3,6-dihydro-2H-pyran-2-yl]-6-methylnon-7-enoate
CID 11248641
[(1R,4S,5R)-5-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-4-(2-oxoethyl)cyclopent-2-en-1-yl] acetate
CID 11486646
(2R,4S,5R,6S,7E,9S,10S)-9-[tert-butyl(dimethyl)silyl]oxy-4,5,10-trimethoxy-2,6,8-trimethyldodeca-7,11-dienal
CID 135696837

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate?
The IUPAC name of [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate (CID 11984385) is [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate.
What is the SMILES notation for [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate?
The canonical SMILES for [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate is CCCCC/C=C\CC1=C[C@H]2C(O[Si](C)(C)C(C)(C)C)[C@]1(OC(C)=O)C=C[C@H]2C=O.
What is the InChIKey of [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate?
The InChIKey is PTZJNRDTIDTXFD-DJMXWPHVSA-N. The full InChI is InChI=1S/C25H40O4Si/c1-8-9-10-11-12-13-14-21-17-22-20(18-26)15-16-25(21,28-19(2)27)23(22)29-30(6,7)24(3,4)5/h12-13,15-18,20,22-23H,8-11,14H2,1-7H3/b13-12-/t20-,22+,23?,25-/m0/s1.
What are the key properties of [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate?
[(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate has a molecular weight of 432.68 g/mol, XLogP of 6.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,5R)-8-[tert-butyl(dimethyl)silyl]oxy-4-formyl-7-[(Z)-oct-2-enyl]-1-bicyclo[3.2.1]octa-2,6-dienyl] acetate is sourced from PubChem (CID 11984385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).