methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate

C22H36O4Si — CID 11383795

IUPACmethyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate
SMILESC=CC[C@@]12CCC(C)(C)[C@@](C(=O)OC)(C=C([Si](CC)(CC)CC)[C@@H]1O)C2=O
InChIInChI=1S/C22H36O4Si/c1-8-12-21-14-13-20(5,6)22(18(21)24,19(25)26-7)15-16(17(21)23)27(9-2,10-3)11-4/h8,15,17,23H,1,9-14H2,2-7H3/t17-,21+,22-/m0/s1
InChIKeyZEFBDFUBMAIDSR-WTOYTKOKSA-N
MW392.61 g/mol
LogP4.45
Rot. Bonds7

About methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate

methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate (PubChem CID 11383795) has the molecular formula C22H36O4Si and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate
PubChem CID11383795
Molecular FormulaC22H36O4Si
Molecular Weight392.61 g/mol
Exact Mass392.24
IUPAC Namemethyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate
SMILESC=CC[C@@]12CCC(C)(C)[C@@](C(=O)OC)(C=C([Si](CC)(CC)CC)[C@@H]1O)C2=O
InChIInChI=1S/C22H36O4Si/c1-8-12-21-14-13-20(5,6)22(18(21)24,19(25)26-7)15-16(17(21)23)27(9-2,10-3)11-4/h8,15,17,23H,1,9-14H2,2-7H3/t17-,21+,22-/m0/s1
InChIKeyZEFBDFUBMAIDSR-WTOYTKOKSA-N
XLogP4.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate?
The IUPAC name of methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate (CID 11383795) is methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate?
The canonical SMILES for methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate is C=CC[C@@]12CCC(C)(C)[C@@](C(=O)OC)(C=C([Si](CC)(CC)CC)[C@@H]1O)C2=O.
What is the InChIKey of methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate?
The InChIKey is ZEFBDFUBMAIDSR-WTOYTKOKSA-N. The full InChI is InChI=1S/C22H36O4Si/c1-8-12-21-14-13-20(5,6)22(18(21)24,19(25)26-7)15-16(17(21)23)27(9-2,10-3)11-4/h8,15,17,23H,1,9-14H2,2-7H3/t17-,21+,22-/m0/s1.
What are the key properties of methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate?
methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate has a molecular weight of 392.61 g/mol, XLogP of 4.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4R,5S)-4-hydroxy-8,8-dimethyl-9-oxo-5-prop-2-enyl-3-triethylsilylbicyclo[3.3.1]non-2-ene-1-carboxylate is sourced from PubChem (CID 11383795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).