(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one

C24H40O2Si — CID 135045979

IUPAC(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
SMILESCCC1=CC(=O)C2C(CC=C3C2[C@H](O[Si](C)(C)C(C)(C)C)CCC3(C)C)C1
InChIInChI=1S/C24H40O2Si/c1-9-16-14-17-10-11-18-22(21(17)19(25)15-16)20(12-13-24(18,5)6)26-27(7,8)23(2,3)4/h11,15,17,20-22H,9-10,12-14H2,1-8H3/t17?,20-,21?,22?/m1/s1
InChIKeyVYSYCGOSUHMXGL-BEEUSASCSA-N
MW388.67 g/mol
LogP6.68
Rot. Bonds3

About (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one

(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one (PubChem CID 135045979) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-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-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
PubChem CID135045979
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
SMILESCCC1=CC(=O)C2C(CC=C3C2[C@H](O[Si](C)(C)C(C)(C)C)CCC3(C)C)C1
InChIInChI=1S/C24H40O2Si/c1-9-16-14-17-10-11-18-22(21(17)19(25)15-16)20(12-13-24(18,5)6)26-27(7,8)23(2,3)4/h11,15,17,20-22H,9-10,12-14H2,1-8H3/t17?,20-,21?,22?/m1/s1
InChIKeyVYSYCGOSUHMXGL-BEEUSASCSA-N
XLogP6.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 56.68
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'}

Analyze (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one with MolForge

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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
(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
(4aS,8aS,10aR)-8a-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,1,4a-trimethyl-3,4,6,7,8,9,10,10a-octahydrophenanthren-2-one
CID 59214813
(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
(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
(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
(4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-1,6-dimethyl-4-propan-2-yl-4,4a,5,8-tetrahydro-3H-naphthalen-2-one
CID 134865795
(2R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-2,8,8-trimethyl-3,4a,4b,5,6,7,10,10a-octahydro-1H-phenanthren-4-one
CID 134901647
(4bS,7S,8aR,10aS)-7-[tert-butyl(dimethyl)silyl]oxy-4b,8,8-trimethyl-2,5,6,7,8a,9,10,10a-octahydro-1H-phenanthren-3-one
CID 135019576
(6aR,6bS,7S,9S,10aR,11aS,11bR)-9-acetyl-7-[tert-butyl(dimethyl)silyl]oxy-11b-methyl-10-methylidene-1,2,5,6,6a,6b,7,8,9,10a,11,11a-dodecahydrobenzo[a]fluoren-3-one
CID 135021656
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one
CID 135046014

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-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-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one (CID 135045979) is (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-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-2-ethyl-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-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one is CCC1=CC(=O)C2C(CC=C3C2[C@H](O[Si](C)(C)C(C)(C)C)CCC3(C)C)C1.
What is the InChIKey of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one?
The InChIKey is VYSYCGOSUHMXGL-BEEUSASCSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-9-16-14-17-10-11-18-22(21(17)19(25)15-16)20(12-13-24(18,5)6)26-27(7,8)23(2,3)4/h11,15,17,20-22H,9-10,12-14H2,1-8H3/t17?,20-,21?,22?/m1/s1.
What are the key properties of (5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one?
(5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one has a molecular weight of 388.67 g/mol, XLogP of 6.68, 3 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-2-ethyl-8,8-dimethyl-1,4a,4b,5,6,7,10,10a-octahydrophenanthren-4-one is sourced from PubChem (CID 135045979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).