1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one

C21H36O2Si — CID 11703011

IUPAC1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C21H36O2Si/c1-8-20(22)21-18-10-9-17(13-18)19(21)11-12-23-24(14(2)3,15(4)5)16(6)7/h8-10,14-19,21H,1,11-13H2,2-7H3/t17-,18+,19+,21+/m1/s1
InChIKeyKTTRSJSNXMXYFK-JKBKZWBZSA-N
MW348.60 g/mol
LogP5.76
Rot. Bonds9

About 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one

1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one (PubChem CID 11703011) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
PubChem CID11703011
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one
SMILESC=CC(=O)[C@@H]1[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C21H36O2Si/c1-8-20(22)21-18-10-9-17(13-18)19(21)11-12-23-24(14(2)3,15(4)5)16(6)7/h8-10,14-19,21H,1,11-13H2,2-7H3/t17-,18+,19+,21+/m1/s1
InChIKeyKTTRSJSNXMXYFK-JKBKZWBZSA-N
XLogP5.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The IUPAC name of 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one (CID 11703011) is 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The canonical SMILES for 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one is C=CC(=O)[C@@H]1[C@@H](CCO[Si](C(C)C)(C(C)C)C(C)C)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
The InChIKey is KTTRSJSNXMXYFK-JKBKZWBZSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-8-20(22)21-18-10-9-17(13-18)19(21)11-12-23-24(14(2)3,15(4)5)16(6)7/h8-10,14-19,21H,1,11-13H2,2-7H3/t17-,18+,19+,21+/m1/s1.
What are the key properties of 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one?
1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one has a molecular weight of 348.60 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,3S,4S)-3-[2-tri(propan-2-yl)silyloxyethyl]-2-bicyclo[2.2.1]hept-5-enyl]prop-2-en-1-one is sourced from PubChem (CID 11703011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).