(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

C25H40O3Si — CID 11223795

IUPAC(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
SMILESCC(=O)[C@@]12CC[C@H]3C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]1CC=C(C)C2=O
InChIInChI=1S/C25H40O3Si/c1-16-10-11-21-24(7)14-13-20(28-29(8,9)23(4,5)6)17(2)19(24)12-15-25(21,18(3)26)22(16)27/h10,19,21H,11-15H2,1-9H3/t19-,21+,24-,25-/m0/s1
InChIKeyUVNYOVZVRUFAAC-GAGAFAOGSA-N
MW416.68 g/mol
LogP6.60
Rot. Bonds3

About (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

(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 (PubChem CID 11223795) has the molecular formula C25H40O3Si and a molecular weight of 416.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11223795
Molecular FormulaC25H40O3Si
Molecular Weight416.68 g/mol
Exact Mass416.27
IUPAC Name(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
SMILESCC(=O)[C@@]12CC[C@H]3C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]1CC=C(C)C2=O
InChIInChI=1S/C25H40O3Si/c1-16-10-11-21-24(7)14-13-20(28-29(8,9)23(4,5)6)17(2)19(24)12-15-25(21,18(3)26)22(16)27/h10,19,21H,11-15H2,1-9H3/t19-,21+,24-,25-/m0/s1
InChIKeyUVNYOVZVRUFAAC-GAGAFAOGSA-N
XLogP6.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.68
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', '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
(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
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
(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
(1S,2R,7R,8S)-10-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[6.2.2.02,7]dodeca-4,9-diene-3,6-dione
CID 10903711
(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
(3R,4aS,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-3-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 44632082
(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
3-[2-[(1S,2S,6R,7S,8R)-2,5,5,8-tetramethyl-4-oxa-5-silatricyclo[6.2.2.01,6]dodec-9-en-7-yl]ethyl]cyclopent-2-en-1-one
CID 122373635
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)[C@@]12CC[C@H]3C(C)=C(O[Si](C)(C)C(C)(C)C)CC[C@]3(C)[C@H]1CC=C(C)C2=O.
What is the InChIKey of (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?
The InChIKey is UVNYOVZVRUFAAC-GAGAFAOGSA-N. The full InChI is InChI=1S/C25H40O3Si/c1-16-10-11-21-24(7)14-13-20(28-29(8,9)23(4,5)6)17(2)19(24)12-15-25(21,18(3)26)22(16)27/h10,19,21H,11-15H2,1-9H3/t19-,21+,24-,25-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 416.68 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11223795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).