(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

C21H36O2Si — CID 10783961

IUPAC(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCC1C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-21(2,3)24(4,5)23-12-8-6-7-9-17-14-18-15-10-11-16(13-15)19(18)20(17)22/h10-11,15-19H,6-9,12-14H2,1-5H3/t15-,16+,17?,18-,19+/m0/s1
InChIKeyWYUWSRGEBOGMER-JKHFOPOESA-N
MW348.60 g/mol
LogP5.60
Rot. Bonds7

About (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10783961) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10783961
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)(C)[Si](C)(C)OCCCCCC1C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-21(2,3)24(4,5)23-12-8-6-7-9-17-14-18-15-10-11-16(13-15)19(18)20(17)22/h10-11,15-19H,6-9,12-14H2,1-5H3/t15-,16+,17?,18-,19+/m0/s1
InChIKeyWYUWSRGEBOGMER-JKHFOPOESA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-1-[2-[(Z)-hept-2-enyl]-5-methyl-3-oxocyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 91072701
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
(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 25112090
(3R,11S,12R)-5-[tert-butyl(dimethyl)silyl]oxypentacyclo[13.2.1.02,14.03,12.06,11]octadeca-5,16-dien-13-one
CID 134836275
(1R,7S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]tricyclo[5.2.1.02,6]deca-4,8-dien-3-one
CID 138976285
[4-fluoro-1-[(1S)-2-[(Z)-hept-2-enyl]-5-methyl-3-oxocyclopentyl]octan-3-yl]oxy-dimethylsilanylium
CID 90908220
(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-[(E)-pent-2-enylidene]tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10906590
(1R,2S,4E,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynylidenetricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10972502
(1R,2S,4R,5S,6S,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-4-pent-2-ynyltricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11113242
(1R,2S,5S,6R,7S)-5-[8-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-hydroxytricyclo[5.2.1.02,6]dec-8-en-3-one
CID 100914575
(E)-2-(3-tert-Butyldimethylsilyloxy-3-cyclohexylprop-1-enyl)bicyclo[3,3,0]octan-6-one
CID 13241020
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 18990277

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10783961) is (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is CC(C)(C)[Si](C)(C)OCCCCCC1C[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@H]2C1.
What is the InChIKey of (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is WYUWSRGEBOGMER-JKHFOPOESA-N. The full InChI is InChI=1S/C21H36O2Si/c1-21(2,3)24(4,5)23-12-8-6-7-9-17-14-18-15-10-11-16(13-15)19(18)20(17)22/h10-11,15-19H,6-9,12-14H2,1-5H3/t15-,16+,17?,18-,19+/m0/s1.
What are the key properties of (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 348.60 g/mol, XLogP of 5.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7R)-4-[5-[tert-butyl(dimethyl)silyl]oxypentyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10783961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).