(1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

C16H30O2Si — CID 135037816

IUPAC(1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1(O)C=C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C
InChIInChI=1S/C16H30O2Si/c1-14(2,3)19(7,8)18-12-11-9-10-16(6,17)13(12)15(11,4)5/h9-13,17H,1-8H3/t11-,12-,13+,16?/m1/s1
InChIKeyZXMWCTBNVAZXCH-ABUXHAGHSA-N
MW282.50 g/mol
LogP3.97
Rot. Bonds2

About (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol

(1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol (PubChem CID 135037816) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol.

Molecular Properties

Compound Name(1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
PubChem CID135037816
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
SMILESCC1(O)C=C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C
InChIInChI=1S/C16H30O2Si/c1-14(2,3)19(7,8)18-12-11-9-10-16(6,17)13(12)15(11,4)5/h9-13,17H,1-8H3/t11-,12-,13+,16?/m1/s1
InChIKeyZXMWCTBNVAZXCH-ABUXHAGHSA-N
XLogP3.97
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
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

(1R,5R,7S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 135037909
(1R,2R,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethylbicyclo[3.1.1]hept-3-en-2-ol
CID 162418114
(1R,4R)-4-[2-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylcyclohex-2-en-1-ol
CID 9943715
CID 69233361
CID 69233361
(1R,6S)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,5,5-trimethylcyclohex-2-en-1-ol
CID 10969461
(1S,6R)-6-[(3S)-3-[tert-butyl(dimethyl)silyl]oxybutyl]-1,5,5-trimethylcyclohex-2-en-1-ol
CID 10991033
2-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-2-[(1S,6R)-6-(hydroxymethyl)-6-methylcyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-ol
CID 11291954
4-[2-[Tert-butyl(dimethyl)silyl]oxypropan-2-yl]-1-methylcyclohex-2-en-1-ol
CID 20767222
4-[(1R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohex-2-en-1-yl]-1-methylcyclopent-2-en-1-ol
CID 101067971
[(1R,5S,6R)-1-[tert-butyl(dimethyl)silyl]oxy-2,6-dimethyl-6-bicyclo[3.1.1]hept-2-enyl]methanol
CID 101407451
(1R,2S,5S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-2-methylbicyclo[3.2.0]hept-3-en-2-ol
CID 102114385

Frequently Asked Questions

What is the IUPAC name of (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The IUPAC name of (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol (CID 135037816) is (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol.
What is the SMILES notation for (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The canonical SMILES for (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol is CC1(O)C=C[C@@H]2[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C2(C)C.
What is the InChIKey of (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
The InChIKey is ZXMWCTBNVAZXCH-ABUXHAGHSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-14(2,3)19(7,8)18-12-11-9-10-16(6,17)13(12)15(11,4)5/h9-13,17H,1-8H3/t11-,12-,13+,16?/m1/s1.
What are the key properties of (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol?
(1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol has a molecular weight of 282.50 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol is sourced from PubChem (CID 135037816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).