(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one

C16H30O2Si — CID 11369575

IUPAC(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-14-10-9-12-13(17)8-7-11-16(12,14)4/h12,14H,7-11H2,1-6H3/t12-,14-,16-/m0/s1
InChIKeyJZTJWVUUDLVCNT-NOLJZWGESA-N
MW282.50 g/mol
LogP4.55
Rot. Bonds2

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

(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (PubChem CID 11369575) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.

Molecular Properties

Compound Name(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
PubChem CID11369575
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Name(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)CCC[C@]12C
InChIInChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-14-10-9-12-13(17)8-7-11-16(12,14)4/h12,14H,7-11H2,1-6H3/t12-,14-,16-/m0/s1
InChIKeyJZTJWVUUDLVCNT-NOLJZWGESA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.55
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,3aR,7aS)-1-(2,2-dimethylpropoxy)-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 70880092
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(3aR,7aR)-1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 59084008
(3S,3aS,5aR,6S,9aR,9bR)-3-[tert-butyl(dimethyl)silyl]oxy-6-(hydroxymethyl)-3a,6-dimethyl-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 99738434
[(1S,3aS,7aS)-5,7a-dimethyl-4-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-1,2,3,3a,6,7-hexahydroinden-1-yl]oxy-tert-butyl-dimethylsilane
CID 58379451
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
1,7a-dimethyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one;ethane
CID 142927693
(3S,3aS,5aS,6R,9aS,9bS)-3-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-6-(113C)methyl-6-[2-(2-(113C)methyl-(213C)1,3-dioxolan-2-yl)(1,2-13C2)ethyl]-1,2,3,4,5,5a,8,9,9a,9b-decahydrocyclopenta[a]naphthalen-7-one
CID 10050420
2-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 14396580
(3R)-5-[(3R)-3-[(1R,7aR)-7a-methyl-4-oxo-2,3,3a,5,6,7-hexahydro-1H-inden-1-yl]butyl]-3-[tert-butyl(dimethyl)silyl]oxy-3-methylfuran-2-one
CID 57178725

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The IUPAC name of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one (CID 11369575) is (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one.
What is the SMILES notation for (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The canonical SMILES for (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@H]2C(=O)CCC[C@]12C.
What is the InChIKey of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
The InChIKey is JZTJWVUUDLVCNT-NOLJZWGESA-N. The full InChI is InChI=1S/C16H30O2Si/c1-15(2,3)19(5,6)18-14-10-9-12-13(17)8-7-11-16(12,14)4/h12,14H,7-11H2,1-6H3/t12-,14-,16-/m0/s1.
What are the key properties of (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one?
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one has a molecular weight of 282.50 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one is sourced from PubChem (CID 11369575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).