(4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one

C21H36O2Si — CID 102008284

IUPAC(4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@]2(C)C(=O)CCC[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-20(2,3)24(5,6)23-18-14-15-10-9-13-19(22)21(15,4)17-12-8-7-11-16(17)18/h15,17H,7-14H2,1-6H3/t15-,17+,21-/m0/s1
InChIKeyUOFBIJUAMPUOSB-XPIZARPCSA-N
MW348.60 g/mol
LogP6.23
Rot. Bonds2

About (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one

(4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one (PubChem CID 102008284) has the molecular formula C21H36O2Si and a molecular weight of 348.60 g/mol. Its IUPAC name is (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one.

Molecular Properties

Compound Name(4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one
PubChem CID102008284
Molecular FormulaC21H36O2Si
Molecular Weight348.60 g/mol
Exact Mass348.25
IUPAC Name(4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one
SMILESCC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@]2(C)C(=O)CCC[C@H]2C1
InChIInChI=1S/C21H36O2Si/c1-20(2,3)24(5,6)23-18-14-15-10-9-13-19(22)21(15,4)17-12-8-7-11-16(17)18/h15,17H,7-14H2,1-6H3/t15-,17+,21-/m0/s1
InChIKeyUOFBIJUAMPUOSB-XPIZARPCSA-N
XLogP6.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.60
LogP ≤ 56.23
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

(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,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
(1R,4R,9S,10R,12S)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,9-trimethyl-16-methylidenetetracyclo[10.2.2.01,10.04,9]hexadec-6-en-14-one
CID 11281434
4-[Tert-butyl(dimethyl)silyl]oxy-2-(2-oxopropyl)-1,2,3,5,6,7,8,8a-octahydronaphthalene-1-carbaldehyde
CID 14655767
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
(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
1-[(1R,2R,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]prop-2-en-1-one
CID 134979842
1-[(1R,2R,4S)-1,6-dimethyl-5-trimethylsilyloxy-2-bicyclo[2.2.2]oct-5-enyl]ethanone
CID 134980727
6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-7-propan-2-ylidene-3,4,4a,8-tetrahydro-2H-naphthalen-1-one
CID 135049494

Frequently Asked Questions

What is the IUPAC name of (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one?
The IUPAC name of (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one (CID 102008284) is (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one.
What is the SMILES notation for (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one?
The canonical SMILES for (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one is CC(C)(C)[Si](C)(C)OC1=C2CCCC[C@H]2[C@@]2(C)C(=O)CCC[C@H]2C1.
What is the InChIKey of (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one?
The InChIKey is UOFBIJUAMPUOSB-XPIZARPCSA-N. The full InChI is InChI=1S/C21H36O2Si/c1-20(2,3)24(5,6)23-18-14-15-10-9-13-19(22)21(15,4)17-12-8-7-11-16(17)18/h15,17H,7-14H2,1-6H3/t15-,17+,21-/m0/s1.
What are the key properties of (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one?
(4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one has a molecular weight of 348.60 g/mol, XLogP of 6.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,4bR,10aS)-9-[tert-butyl(dimethyl)silyl]oxy-4a-methyl-1,2,3,4b,5,6,7,8,10,10a-decahydrophenanthren-4-one is sourced from PubChem (CID 102008284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).