(4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one

C24H40O2Si — CID 10971140

IUPAC(4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
SMILESCC1=CC[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C24H40O2Si/c1-16-10-11-20-23(6)15-13-19(26-27(8,9)22(3,4)5)17(2)18(23)12-14-24(20,7)21(16)25/h10,18,20H,11-15H2,1-9H3/t18-,20+,23-,24+/m0/s1
InChIKeyABEVIAWTQRWUNE-GONLTWLXSA-N
MW388.67 g/mol
LogP7.03
Rot. Bonds2

About (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one

(4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one (PubChem CID 10971140) has the molecular formula C24H40O2Si and a molecular weight of 388.67 g/mol. Its IUPAC name is (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one.

Molecular Properties

Compound Name(4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
PubChem CID10971140
Molecular FormulaC24H40O2Si
Molecular Weight388.67 g/mol
Exact Mass388.28
IUPAC Name(4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one
SMILESCC1=CC[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]3CC[C@@]2(C)C1=O
InChIInChI=1S/C24H40O2Si/c1-16-10-11-20-23(6)15-13-19(26-27(8,9)22(3,4)5)17(2)18(23)12-14-24(20,7)21(16)25/h10,18,20H,11-15H2,1-9H3/t18-,20+,23-,24+/m0/s1
InChIKeyABEVIAWTQRWUNE-GONLTWLXSA-N
XLogP7.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.67
LogP ≤ 57.03
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

(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
(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
(3aR,9aS,9bR)-5-[tert-butyl(dimethyl)silyl]oxy-3a,4,6,7,8,9,9a,9b-octahydrocyclopenta[a]naphthalen-1-one
CID 44475636
(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
(3S,8S,9S,12R)-3-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-1,9,12-trimethyl-4-prop-2-enoyltricyclo[6.3.1.03,9]dodec-4-en-2-one
CID 134848607

Frequently Asked Questions

What is the IUPAC name of (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one?
The IUPAC name of (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one (CID 10971140) is (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one.
What is the SMILES notation for (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one?
The canonical SMILES for (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one is CC1=CC[C@@H]2[C@@]3(C)CCC(O[Si](C)(C)C(C)(C)C)=C(C)[C@@H]3CC[C@@]2(C)C1=O.
What is the InChIKey of (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one?
The InChIKey is ABEVIAWTQRWUNE-GONLTWLXSA-N. The full InChI is InChI=1S/C24H40O2Si/c1-16-10-11-20-23(6)15-13-19(26-27(8,9)22(3,4)5)17(2)18(23)12-14-24(20,7)21(16)25/h10,18,20H,11-15H2,1-9H3/t18-,20+,23-,24+/m0/s1.
What are the key properties of (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one?
(4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one has a molecular weight of 388.67 g/mol, XLogP of 7.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,4bS,8aR,10aR)-7-[tert-butyl(dimethyl)silyl]oxy-2,4b,8,10a-tetramethyl-4a,5,6,8a,9,10-hexahydro-4H-phenanthren-1-one is sourced from PubChem (CID 10971140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).