(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

C24H42O2Si — CID 53348336

IUPAC(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
SMILESCC(C)=CC[C@@H]1[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)C(C)=C[C@@]12C
InChIInChI=1S/C24H42O2Si/c1-16(2)11-12-19-17(3)13-22(26-27(9,10)23(5,6)7)20-14-21(25)18(4)15-24(19,20)8/h11,15,17,19-20,22H,12-14H2,1-10H3/t17-,19+,20-,22-,24-/m0/s1
InChIKeyFOLHGDNPYKBQSZ-GVNIMWCESA-N
MW390.68 g/mol
LogP6.93
Rot. Bonds4

About (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

(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 (PubChem CID 53348336) has the molecular formula C24H42O2Si and a molecular weight of 390.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53348336
Molecular FormulaC24H42O2Si
Molecular Weight390.68 g/mol
Exact Mass390.30
IUPAC Name(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
SMILESCC(C)=CC[C@@H]1[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)C(C)=C[C@@]12C
InChIInChI=1S/C24H42O2Si/c1-16(2)11-12-19-17(3)13-22(26-27(9,10)23(5,6)7)20-14-21(25)18(4)15-24(19,20)8/h11,15,17,19-20,22H,12-14H2,1-10H3/t17-,19+,20-,22-,24-/m0/s1
InChIKeyFOLHGDNPYKBQSZ-GVNIMWCESA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.68
LogP ≤ 56.93
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

(3S,4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-(2-hydroxypropan-2-yl)-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11014025
(4aR,5R,6R)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 11088150
21-Methyl-11beta-(trimethylsiloxy)-pregna-1,4,16-trien-3,20-dione
CID 10573746
11beta-Trimethylsilyloxy-1,4,16-pregnatriene-3,20-dione
CID 11079860
(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
(4S,4aR,8aS)-4-[tert-butyl(dimethyl)silyl]oxy-6-methyl-3,4,4a,5,8,8a-hexahydro-2H-naphthalen-1-one
CID 10891740
(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
(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
(4S)-4-[2-[(1S,2S,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethyl-2-bicyclo[3.1.1]heptanyl]ethyl]-4-methylcyclohex-2-en-1-one
CID 11246714
(4aR,8R,8aS)-8-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde
CID 14019014
(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
(3S,4R,4aR,5R,6S,8S,8aR)-8-[tert-butyl(dimethyl)silyl]oxy-3,4a,6-trimethyl-5-(3-methylbut-2-enyl)-4-prop-1-ynyl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one
CID 53348338

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)=CC[C@@H]1[C@@H](C)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2CC(=O)C(C)=C[C@@]12C.
What is the InChIKey of (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?
The InChIKey is FOLHGDNPYKBQSZ-GVNIMWCESA-N. The full InChI is InChI=1S/C24H42O2Si/c1-16(2)11-12-19-17(3)13-22(26-27(9,10)23(5,6)7)20-14-21(25)18(4)15-24(19,20)8/h11,15,17,19-20,22H,12-14H2,1-10H3/t17-,19+,20-,22-,24-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 390.68 g/mol, XLogP of 6.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53348336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).