(3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one

C18H32O2Si — CID 102465255

IUPAC(3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one
SMILESCC1=C[C@@H]2C(=O)C(C)(C)C[C@@H]2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-12-9-14-13(11-18(5,6)16(14)19)10-15(12)20-21(7,8)17(2,3)4/h9,13-15H,10-11H2,1-8H3/t13-,14-,15?/m0/s1
InChIKeyKZIOGADJTJEGDM-ZYOSVBKOSA-N
MW308.54 g/mol
LogP4.96
Rot. Bonds2

About (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one

(3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one (PubChem CID 102465255) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one.

Molecular Properties

Compound Name(3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one
PubChem CID102465255
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one
SMILESCC1=C[C@@H]2C(=O)C(C)(C)C[C@@H]2CC1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H32O2Si/c1-12-9-14-13(11-18(5,6)16(14)19)10-15(12)20-21(7,8)17(2,3)4/h9,13-15H,10-11H2,1-8H3/t13-,14-,15?/m0/s1
InChIKeyKZIOGADJTJEGDM-ZYOSVBKOSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one?
The IUPAC name of (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one (CID 102465255) is (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one.
What is the SMILES notation for (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one?
The canonical SMILES for (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one is CC1=C[C@@H]2C(=O)C(C)(C)C[C@@H]2CC1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one?
The InChIKey is KZIOGADJTJEGDM-ZYOSVBKOSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-12-9-14-13(11-18(5,6)16(14)19)10-15(12)20-21(7,8)17(2,3)4/h9,13-15H,10-11H2,1-8H3/t13-,14-,15?/m0/s1.
What are the key properties of (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one?
(3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one has a molecular weight of 308.54 g/mol, XLogP of 4.96, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,7aR)-5-[tert-butyl(dimethyl)silyl]oxy-2,2,6-trimethyl-3a,4,5,7a-tetrahydro-3H-inden-1-one is sourced from PubChem (CID 102465255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).