(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

C23H46O3Si2 — CID 10928064

IUPAC(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C23H46O3Si2/c1-21(2,3)27(8,9)25-17-14-15-23(7)18(16-17)19(12-13-20(23)24)26-28(10,11)22(4,5)6/h17-19H,12-16H2,1-11H3/t17-,18-,19-,23-/m0/s1
InChIKeyBVUJADJSNNWPLT-KGYLXKDPSA-N
MW426.79 g/mol
LogP6.94
Rot. Bonds4

About (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one

(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (PubChem CID 10928064) has the molecular formula C23H46O3Si2 and a molecular weight of 426.79 g/mol. Its IUPAC name is (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.

Molecular Properties

Compound Name(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
PubChem CID10928064
Molecular FormulaC23H46O3Si2
Molecular Weight426.79 g/mol
Exact Mass426.30
IUPAC Name(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1
InChIInChI=1S/C23H46O3Si2/c1-21(2,3)27(8,9)25-17-14-15-23(7)18(16-17)19(12-13-20(23)24)26-28(10,11)22(4,5)6/h17-19H,12-16H2,1-11H3/t17-,18-,19-,23-/m0/s1
InChIKeyBVUJADJSNNWPLT-KGYLXKDPSA-N
XLogP6.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.79
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one with MolForge

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Related Compounds

SL-176
CID 122189279
(1R,4aS,4bR,6R,8R,8aS,10S,10aS)-10-[tert-butyl(dimethyl)silyl]oxy-1-(hydroxymethyl)-1,4a,6-trimethyl-8-triethylsilyloxy-4,4b,5,6,7,8,8a,9,10,10a-decahydro-2H-phenanthren-3-one
CID 45280037
(4aR,5R,8R,8aR)-5-(tert-Butyl-dimethylsilyl)oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-?hexahydro-1H-naphthalen-2-one
CID 178310
(4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalen-1-one
CID 53242593
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-1H-naphthalen-2-one
CID 134874795
1-[(1S,4aR,8aR)-1-[tert-butyl(dimethyl)silyl]oxy-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]ethanone
CID 135018526
(4aSR,8SR,8aSR)-8-((tert-butyldimethylsilyl)oxy)-4a-methyloctahydronaphthalen-1(2H)-one
CID 139192392
(4aR,6R,8aR)-6-[tert-butyl(dimethyl)silyl]oxy-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one
CID 164673506
(4aR,5R,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-4a,7,7-trimethyl-3,4,5,6,8,8a-hexahydro-2H-naphthalen-1-one
CID 9973554
(4aS,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10245727
(4S,4aS,8aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a,8a-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-1-one
CID 10335596
(4aS,5S,8S,8aS)-5-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-4a,8-dimethyl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-one
CID 10336524

Frequently Asked Questions

What is the IUPAC name of (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The IUPAC name of (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one (CID 10928064) is (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one.
What is the SMILES notation for (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The canonical SMILES for (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is CC(C)(C)[Si](C)(C)O[C@H]1CC[C@]2(C)C(=O)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]2C1.
What is the InChIKey of (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
The InChIKey is BVUJADJSNNWPLT-KGYLXKDPSA-N. The full InChI is InChI=1S/C23H46O3Si2/c1-21(2,3)27(8,9)25-17-14-15-23(7)18(16-17)19(12-13-20(23)24)26-28(10,11)22(4,5)6/h17-19H,12-16H2,1-11H3/t17-,18-,19-,23-/m0/s1.
What are the key properties of (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one?
(4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one has a molecular weight of 426.79 g/mol, XLogP of 6.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,6S,8aS)-4,6-bis[[tert-butyl(dimethyl)silyl]oxy]-8a-methyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-one is sourced from PubChem (CID 10928064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).