(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one

C22H36O2Si — CID 135046014

IUPAC(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
SMILESCC1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C2C1=CCC1CC=CC(=O)C12
InChIInChI=1S/C22H36O2Si/c1-21(2,3)25(6,7)24-18-13-14-22(4,5)16-12-11-15-9-8-10-17(23)19(15)20(16)18/h8,10,12,15,18-20H,9,11,13-14H2,1-7H3/t15?,18-,19?,20?/m1/s1
InChIKeyDQOLFNYXTHWBOZ-LSVSSVTGSA-N
MW360.61 g/mol
LogP5.90
Rot. Bonds2

About (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one

(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one (PubChem CID 135046014) has the molecular formula C22H36O2Si and a molecular weight of 360.61 g/mol. Its IUPAC name is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one.

Molecular Properties

Compound Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
PubChem CID135046014
Molecular FormulaC22H36O2Si
Molecular Weight360.61 g/mol
Exact Mass360.25
IUPAC Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
SMILESCC1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C2C1=CCC1CC=CC(=O)C12
InChIInChI=1S/C22H36O2Si/c1-21(2,3)25(6,7)24-18-13-14-22(4,5)16-12-11-15-9-8-10-17(23)19(15)20(16)18/h8,10,12,15,18-20H,9,11,13-14H2,1-7H3/t15?,18-,19?,20?/m1/s1
InChIKeyDQOLFNYXTHWBOZ-LSVSSVTGSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.61
LogP ≤ 55.90
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

(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
21-Methyl-11beta-(trimethylsiloxy)-pregna-1,4,16-trien-3,20-dione
CID 10573746
11beta-Trimethylsilyloxy-1,4,16-pregnatriene-3,20-dione
CID 11079860
(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
(4aR,5R,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-5,8a-dimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carbaldehyde
CID 11167238
(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
CID 11246714
(6aR,6bS,7S,9S,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-10,11b-dimethyl-2,5,6,6a,6b,7,8,9,11,11a-decahydro-1H-benzo[a]fluoren-3-one
CID 46900169
(4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-1,5,6,7,8,8a-hexahydronaphthalen-2-one
CID 53348336
(6R)-3-[tert-butyl(dimethyl)silyl]oxy-1,5,5-trimethylspiro[5.5]undeca-1,10-dien-9-one
CID 101792046
(1S,2S,4aR,5E,12aS)-1,4a-dimethyl-10-methylidene-2-tri(propan-2-yl)silyloxy-1,2,3,4,8,9,12,12a-octahydrobenzo[10]annulene-7,11-dione
CID 102130935
(4R)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
CID 134865170
(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-2,4-dimethylcyclohex-2-en-1-one
CID 134865395

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one?
The IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one (CID 135046014) is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one.
What is the SMILES notation for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one?
The canonical SMILES for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one is CC1(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)C2C1=CCC1CC=CC(=O)C12.
What is the InChIKey of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one?
The InChIKey is DQOLFNYXTHWBOZ-LSVSSVTGSA-N. The full InChI is InChI=1S/C22H36O2Si/c1-21(2,3)25(6,7)24-18-13-14-22(4,5)16-12-11-15-9-8-10-17(23)19(15)20(16)18/h8,10,12,15,18-20H,9,11,13-14H2,1-7H3/t15?,18-,19?,20?/m1/s1.
What are the key properties of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one?
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one has a molecular weight of 360.61 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one is sourced from PubChem (CID 135046014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).