(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

C25H44O2Si — CID 134901647

IUPAC(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
SMILESCC[C@@]1(C)CC(=O)C2C(CC=C3C2[C@H](O[Si](C)(C)C(C)(C)C)CCC3(C)C)C1
InChIInChI=1S/C25H44O2Si/c1-10-25(7)15-17-11-12-18-22(21(17)19(26)16-25)20(13-14-24(18,5)6)27-28(8,9)23(2,3)4/h12,17,20-22H,10-11,13-16H2,1-9H3/t17?,20-,21?,22?,25-/m1/s1
InChIKeyPDXAHNYZDRNWOD-SVHBALEWSA-N
MW404.71 g/mol
LogP7.15
Rot. Bonds3

About (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

(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 (PubChem CID 134901647) has the molecular formula C25H44O2Si and a molecular weight of 404.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID134901647
Molecular FormulaC25H44O2Si
Molecular Weight404.71 g/mol
Exact Mass404.31
IUPAC Name(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
SMILESCC[C@@]1(C)CC(=O)C2C(CC=C3C2[C@H](O[Si](C)(C)C(C)(C)C)CCC3(C)C)C1
InChIInChI=1S/C25H44O2Si/c1-10-25(7)15-17-11-12-18-22(21(17)19(26)16-25)20(13-14-24(18,5)6)27-28(8,9)23(2,3)4/h12,17,20-22H,10-11,13-16H2,1-9H3/t17?,20-,21?,22?,25-/m1/s1
InChIKeyPDXAHNYZDRNWOD-SVHBALEWSA-N
XLogP7.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.71
LogP ≤ 57.15
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

Dehydroepiandrosterone, (E)-, TBDMS derivative
CID 524940
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
3-tert-Butyldimethylsilyloxy Pregnenolone
CID 10884505
(3S,8R,9S,10R,13S,14S)-3-((tert-butyldimethylsilyl)oxy)-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one
CID 10993121
(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
(1alpha,3beta)-1,3-Bis(((1,1-dimethylethyl)dimethylsilyl)oxy)androst-5-en-17-one
CID 15177948
(3S,10R,13S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 58711010
3beta-(Tert-butyldimethylsilyloxy)-21-norcholest-5-en-20-one
CID 156596291
trans-Dehydroandrosterone, dimethyl(3,3,3-trifluoropropyl)silyl ether
CID 91694248
5-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1,1,1-trifluorohexan-2-one
CID 58808029
trans-Dehydroandrosterone, trimethylsilyl ether
CID 524941
Pregnenolone, 3-dimethyl(t-butyl)silyl ether
CID 3401490

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC[C@@]1(C)CC(=O)C2C(CC=C3C2[C@H](O[Si](C)(C)C(C)(C)C)CCC3(C)C)C1.
What is the InChIKey of (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?
The InChIKey is PDXAHNYZDRNWOD-SVHBALEWSA-N. The full InChI is InChI=1S/C25H44O2Si/c1-10-25(7)15-17-11-12-18-22(21(17)19(26)16-25)20(13-14-24(18,5)6)27-28(8,9)23(2,3)4/h12,17,20-22H,10-11,13-16H2,1-9H3/t17?,20-,21?,22?,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 404.71 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 134901647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).