(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one

C17H30O2Si — CID 44632082

IUPAC(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@H]1CC(=O)[C@@H]2CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H30O2Si/c1-12-9-13-11-14(7-8-15(13)16(18)10-12)19-20(5,6)17(2,3)4/h7,12-13,15H,8-11H2,1-6H3/t12-,13+,15-/m1/s1
InChIKeyDQDKTXUHJLVULB-VNHYZAJKSA-N
MW294.51 g/mol
LogP4.92
Rot. Bonds2

About (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one

(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one (PubChem CID 44632082) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
PubChem CID44632082
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
SMILESC[C@H]1CC(=O)[C@@H]2CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H30O2Si/c1-12-9-13-11-14(7-8-15(13)16(18)10-12)19-20(5,6)17(2,3)4/h7,12-13,15H,8-11H2,1-6H3/t12-,13+,15-/m1/s1
InChIKeyDQDKTXUHJLVULB-VNHYZAJKSA-N
XLogP4.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.51
LogP ≤ 54.92
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,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 10903711
(4aR,4bS,8aR,10aR)-10a-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8-trimethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
CID 11223795
(3aR,9aS,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-1-one
CID 44475636
(4aS,8aS)-7-tri(propan-2-yl)silyloxy-2,3,4,5,8,8a-hexahydro-1H-naphthalene-4a-carbaldehyde
CID 101389611
1-[(1R,2S,5S)-2,5-dimethyl-4-tri(propan-2-yl)silyloxycyclohex-3-en-1-yl]propan-1-one
CID 102257272
1-[(1R,2S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,5-dimethylcyclohex-3-en-1-yl]propan-1-one
CID 102257278
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134889205
(3S,4aR,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-7,8a-dimethyl-3-prop-1-en-2-yl-2,3,4,4a,5,8-hexahydronaphthalen-1-one
CID 134889297
1-[(1R,2S,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 134889460
1-[(1R,2S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohex-3-en-1-yl]propan-1-one
CID 134977340
(4aR,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-propan-2-ylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-one
CID 134978490
(4aR,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-7-propan-2-ylidene-3,4,8,8a-tetrahydro-2H-naphthalen-1-one
CID 134978491

Frequently Asked Questions

What is the IUPAC name of (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one (CID 44632082) is (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one is C[C@H]1CC(=O)[C@@H]2CC=C(O[Si](C)(C)C(C)(C)C)C[C@@H]2C1.
What is the InChIKey of (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
The InChIKey is DQDKTXUHJLVULB-VNHYZAJKSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-12-9-13-11-14(7-8-15(13)16(18)10-12)19-20(5,6)17(2,3)4/h7,12-13,15H,8-11H2,1-6H3/t12-,13+,15-/m1/s1.
What are the key properties of (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one?
(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one has a molecular weight of 294.51 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 44632082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).