(1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one

C13H22O2Si — CID 102463309

IUPAC(1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]1C2=O
InChIInChI=1S/C13H22O2Si/c1-13(2,3)16(4,5)15-11-8-9-6-7-10(11)12(9)14/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyVHQQWNYEJURRRR-VHSXEESVSA-N
MW238.40 g/mol
LogP3.50
Rot. Bonds2

About (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one

(1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one (PubChem CID 102463309) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one.

Molecular Properties

Compound Name(1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one
PubChem CID102463309
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one
SMILESCC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]1C2=O
InChIInChI=1S/C13H22O2Si/c1-13(2,3)16(4,5)15-11-8-9-6-7-10(11)12(9)14/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1
InChIKeyVHQQWNYEJURRRR-VHSXEESVSA-N
XLogP3.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.40
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,6S,7R)-7-[tert-butyl(dimethyl)silyl]-9-[tert-butyl(dimethyl)silyl]oxy-11-hydroxybicyclo[4.3.2]undec-8-en-10-one
CID 101188376
tert-butyl-dimethyl-[(3R,6R)-3-methyl-6-propan-2-ylcyclohexen-1-yl]oxysilane
CID 100917080
3,4-bis[[tert-butyl(dimethyl)silyl]oxy]cyclobut-3-ene-1,2-dione
CID 59805381
(1R,7S,10R,11S)-8-[tert-butyl(dimethyl)silyl]oxy-11-methyl-10-propan-2-ylbicyclo[5.3.1]undec-8-en-3-yn-2-one
CID 101384486
S-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl] ethanethioate
CID 15414680
2-[tert-butyl(dimethyl)silyl]oxy-7-prop-1-en-2-ylbicyclo[2.2.1]hept-2-en-7-ol
CID 102565685
(4S)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclopent-2-en-1-one
CID 10708674
4-[tert-butyl(dimethyl)silyl]oxy-2-methyl-6-sulfanylidenecyclohexa-2,4-dien-1-one
CID 46217615
(6E,10S)-6-[tert-butyl(dimethyl)silyl]oxy-9,9-dimethyl-11-oxabicyclo[8.2.1]trideca-1(13),6-dien-12-one
CID 177386404
(3-bromocyclopent-2-en-1-yl)oxy-tert-butyl-dimethylsilane
CID 72711441
4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethyl-6-sulfanylidenecyclohexa-2,4-dien-1-one
CID 46217614
[(3aS,7aR)-6,6-dimethyl-1,3a,7,7a-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 101219353

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one?
The IUPAC name of (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one (CID 102463309) is (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one.
What is the SMILES notation for (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one?
The canonical SMILES for (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one is CC(C)(C)[Si](C)(C)OC1=C[C@@H]2CC[C@H]1C2=O.
What is the InChIKey of (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one?
The InChIKey is VHQQWNYEJURRRR-VHSXEESVSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-13(2,3)16(4,5)15-11-8-9-6-7-10(11)12(9)14/h8-10H,6-7H2,1-5H3/t9-,10+/m0/s1.
What are the key properties of (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one?
(1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one has a molecular weight of 238.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-2-[tert-butyl(dimethyl)silyl]oxybicyclo[2.2.1]hept-2-en-7-one is sourced from PubChem (CID 102463309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).