(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one

C15H26O2Si — CID 134980131

IUPAC(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C15H26O2Si/c1-15(2,3)18(4,5)17-14-10-13(16)11-8-6-7-9-12(11)14/h6-7,11-12,14H,8-10H2,1-5H3/t11-,12+,14+/m1/s1
InChIKeyBATFCTGBERYBDK-DYEKYZERSA-N
MW266.46 g/mol
LogP3.93
Rot. Bonds2

About (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one

(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one (PubChem CID 134980131) has the molecular formula C15H26O2Si and a molecular weight of 266.46 g/mol. Its IUPAC name is (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one.

Molecular Properties

Compound Name(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
PubChem CID134980131
Molecular FormulaC15H26O2Si
Molecular Weight266.46 g/mol
Exact Mass266.17
IUPAC Name(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C15H26O2Si/c1-15(2,3)18(4,5)17-14-10-13(16)11-8-6-7-9-12(11)14/h6-7,11-12,14H,8-10H2,1-5H3/t11-,12+,14+/m1/s1
InChIKeyBATFCTGBERYBDK-DYEKYZERSA-N
XLogP3.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.46
LogP ≤ 53.93
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)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(Z)-pent-2-enyl]cyclopentyl]propan-2-one
CID 11301783
(1R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 11436361
(5R,6R,10R)-10-[tert-butyl(dimethyl)silyl]oxy-6-methylspiro[4.5]dec-7-en-4-one
CID 11645038
(3S,3aR,7aS)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one
CID 12167631
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 44604916
(2R)-2-[2-[(1S,3R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-1-methyl-2-oxo-3-propan-2-ylcyclopentyl]ethyl]-2-methylcyclohex-3-en-1-one
CID 57413056
(4R)-4-[tert-butyl(dimethyl)silyl]oxybicyclo[3.2.0]hept-6-en-2-one
CID 134855675
(3aS,5aS,7R,8S,8aS,8bS)-8-[tert-butyl(dimethyl)silyl]oxy-4,7-dimethyl-3a,5a,7,8,8a,8b-hexahydro-as-indacene-1,6-dione
CID 135010498
(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

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one?
The IUPAC name of (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one (CID 134980131) is (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one.
What is the SMILES notation for (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one?
The canonical SMILES for (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)[C@@H]2CC=CC[C@H]12.
What is the InChIKey of (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one?
The InChIKey is BATFCTGBERYBDK-DYEKYZERSA-N. The full InChI is InChI=1S/C15H26O2Si/c1-15(2,3)18(4,5)17-14-10-13(16)11-8-6-7-9-12(11)14/h6-7,11-12,14H,8-10H2,1-5H3/t11-,12+,14+/m1/s1.
What are the key properties of (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one?
(3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one has a molecular weight of 266.46 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,7aR)-3-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,4,7,7a-hexahydroinden-1-one is sourced from PubChem (CID 134980131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).