(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

C22H40O2Si — CID 11824662

IUPAC(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-16-15-18(23)19-21(5,6)12-10-13-22(19,7)17(16)11-14-24-25(8,9)20(2,3)4/h15,17,19H,10-14H2,1-9H3/t17-,19-,22+/m0/s1
InChIKeyDSWDRDUJPOKIKB-LQBOVUBWSA-N
MW364.65 g/mol
LogP6.38
Rot. Bonds4

About (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one

(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (PubChem CID 11824662) has the molecular formula C22H40O2Si and a molecular weight of 364.65 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
PubChem CID11824662
Molecular FormulaC22H40O2Si
Molecular Weight364.65 g/mol
Exact Mass364.28
IUPAC Name(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one
SMILESCC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H40O2Si/c1-16-15-18(23)19-21(5,6)12-10-13-22(19,7)17(16)11-14-24-25(8,9)20(2,3)4/h15,17,19H,10-14H2,1-9H3/t17-,19-,22+/m0/s1
InChIKeyDSWDRDUJPOKIKB-LQBOVUBWSA-N
XLogP6.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.65
LogP ≤ 56.38
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,5R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-8-methyl-4-propan-2-ylspiro[4.5]deca-3,8-dien-10-one
CID 127041220
(4aS,8aR)-4-[(3S)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 163018483
(4aS,8aS)-4-[(3R)-5-hydroxy-3-methylpentyl]-4a,8,8-trimethyl-5,6,7,8a-tetrahydro-1H-naphthalen-2-one
CID 163186518
(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11014025
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
Testosterone, 17-O-(t-butyldimethylsilyl)-
CID 11211817
(3S,8R,9S,10R,13S,14S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14-decahydrocyclopenta[a]phenanthren-17-one
CID 12149919
11beta-Fluoro-7alpha-(5-tert-butyl-dimethylsilyloxypentyl)oestr-4-ene-3,17-dione
CID 15870660
(8S,9S,10R,13S,14S)-7-[5-[tert-butyl(dimethyl)silyl]oxypentyl]-11-fluoro-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-dione
CID 57232586
4a-Methyl-3-(2,2,2-trifluoroacetyl)-5-[3-tri(propan-2-yl)silyloxypropyl]-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68537197
17-([tert-Butyl(dimethyl)silyl]oxy)androst-4-en-3-one
CID 524944
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CID 91718151

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The IUPAC name of (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one (CID 11824662) is (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one.
What is the SMILES notation for (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The canonical SMILES for (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
The InChIKey is DSWDRDUJPOKIKB-LQBOVUBWSA-N. The full InChI is InChI=1S/C22H40O2Si/c1-16-15-18(23)19-21(5,6)12-10-13-22(19,7)17(16)11-14-24-25(8,9)20(2,3)4/h15,17,19H,10-14H2,1-9H3/t17-,19-,22+/m0/s1.
What are the key properties of (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one?
(4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one has a molecular weight of 364.65 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-4H-naphthalen-1-one is sourced from PubChem (CID 11824662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).