(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

C20H34O2Si — CID 25112090

IUPAC(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)[Si](OC[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1)(C(C)C)C(C)C
InChIInChI=1S/C20H34O2Si/c1-12(2)23(13(3)4,14(5)6)22-11-17-10-18(21)20-16-8-7-15(9-16)19(17)20/h7-8,12-17,19-20H,9-11H2,1-6H3/t15-,16+,17-,19-,20+/m1/s1
InChIKeyCDKSQLNLWDZNNZ-DSJDWBEOSA-N
MW334.58 g/mol
LogP5.21
Rot. Bonds6

About (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 25112090) has the molecular formula C20H34O2Si and a molecular weight of 334.58 g/mol. Its IUPAC name is (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID25112090
Molecular FormulaC20H34O2Si
Molecular Weight334.58 g/mol
Exact Mass334.23
IUPAC Name(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESCC(C)[Si](OC[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1)(C(C)C)C(C)C
InChIInChI=1S/C20H34O2Si/c1-12(2)23(13(3)4,14(5)6)22-11-17-10-18(21)20-16-8-7-15(9-16)19(17)20/h7-8,12-17,19-20H,9-11H2,1-6H3/t15-,16+,17-,19-,20+/m1/s1
InChIKeyCDKSQLNLWDZNNZ-DSJDWBEOSA-N
XLogP5.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.58
LogP ≤ 55.21
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'}

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Related Compounds

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
(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,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
4-([[Tert-butyl(dimethyl)silyl]oxy]methyl)-2-isopropyl-4-methyl-3-vinylcyclopentanone
CID 14136545
(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
(3aS,4S,5R,6aS)-4-[(E,3S,5R)-3-[tert-butyl(dimethyl)silyl]-5-methylnon-1-enyl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850310
(3aS,6aR)-5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,3a,4,6a-tetrahydro-1H-pentalen-2-one
CID 22852583
4-[3-[tert-butyl(dimethyl)silyl]oxy-3-cyclohexylprop-1-enyl]-3,3a,4,5,6,6a-hexahydro-2H-pentalen-1-one
CID 53665047

Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one (CID 25112090) is (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is CC(C)[Si](OC[C@H]1CC(=O)[C@H]2[C@@H]1[C@@H]1C=C[C@H]2C1)(C(C)C)C(C)C.
What is the InChIKey of (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is CDKSQLNLWDZNNZ-DSJDWBEOSA-N. The full InChI is InChI=1S/C20H34O2Si/c1-12(2)23(13(3)4,14(5)6)22-11-17-10-18(21)20-16-8-7-15(9-16)19(17)20/h7-8,12-17,19-20H,9-11H2,1-6H3/t15-,16+,17-,19-,20+/m1/s1.
What are the key properties of (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 334.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S,6R,7S)-5-[tri(propan-2-yl)silyloxymethyl]tricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 25112090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).