(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one

C13H22O2Si — CID 44604916

IUPAC(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H]2C=C[C@H]12
InChIInChI=1S/C13H22O2Si/c1-13(2,3)16(4,5)15-12-8-11(14)9-6-7-10(9)12/h6-7,9-10,12H,8H2,1-5H3/t9-,10+,12+/m1/s1
InChIKeyCDTDBIRONPPMBR-SCVCMEIPSA-N
MW238.40 g/mol
LogP3.15
Rot. Bonds2

About (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one (PubChem CID 44604916) has the molecular formula C13H22O2Si and a molecular weight of 238.40 g/mol. Its IUPAC name is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one.

Molecular Properties

Compound Name(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
PubChem CID44604916
Molecular FormulaC13H22O2Si
Molecular Weight238.40 g/mol
Exact Mass238.14
IUPAC Name(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H]2C=C[C@H]12
InChIInChI=1S/C13H22O2Si/c1-13(2,3)16(4,5)15-12-8-11(14)9-6-7-10(9)12/h6-7,9-10,12H,8H2,1-5H3/t9-,10+,12+/m1/s1
InChIKeyCDTDBIRONPPMBR-SCVCMEIPSA-N
XLogP3.15
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 ≤ 53.15
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

(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 11436361
(3S,3aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 12167631
(4R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 134855675
(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 134980131
(1S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 164667421
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(E,3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 13575781
cis-(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxynon-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 53728503
cis-(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[3-[tert-butyl(dimethyl)silyl]oxy-3-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 53869157
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[7-[tert-butyl(dimethyl)silyl]oxyhept-2-enyl]-3-[4-[tert-butyl(dimethyl)silyl]oxy-4-(1-propylcyclobutyl)but-1-enyl]cyclopentan-1-one
CID 54269931
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-methyloct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 54325775
cis-(2R,3R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 54449551
(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-prop-2-enylcyclopentan-1-one
CID 54449552

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one?
The IUPAC name of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one (CID 44604916) is (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one.
What is the SMILES notation for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one?
The canonical SMILES for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H]2C=C[C@H]12.
What is the InChIKey of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one?
The InChIKey is CDTDBIRONPPMBR-SCVCMEIPSA-N. The full InChI is InChI=1S/C13H22O2Si/c1-13(2,3)16(4,5)15-12-8-11(14)9-6-7-10(9)12/h6-7,9-10,12H,8H2,1-5H3/t9-,10+,12+/m1/s1.
What are the key properties of (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one?
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one has a molecular weight of 238.40 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one is sourced from PubChem (CID 44604916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).