(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one

C29H60O4Si3 — CID 177385706

IUPAC(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one
SMILESCC1C[C@@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CCC1=O
InChIInChI=1S/C29H60O4Si3/c1-22-20-29(33-34(9,10)11)23(21-31-35(12,13)26(2,3)4)16-17-25(28(29,8)19-18-24(22)30)32-36(14,15)27(5,6)7/h22-23,25H,16-21H2,1-15H3/t22?,23-,25-,28-,29+/m0/s1
InChIKeyFVTZRGRMUXBUSZ-LVEVBQGVSA-N
MW557.05 g/mol
LogP8.79
Rot. Bonds7

About (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one

(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one (PubChem CID 177385706) has the molecular formula C29H60O4Si3 and a molecular weight of 557.05 g/mol. Its IUPAC name is (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one.

Molecular Properties

Compound Name(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one
PubChem CID177385706
Molecular FormulaC29H60O4Si3
Molecular Weight557.05 g/mol
Exact Mass556.38
IUPAC Name(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one
SMILESCC1C[C@@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CCC1=O
InChIInChI=1S/C29H60O4Si3/c1-22-20-29(33-34(9,10)11)23(21-31-35(12,13)26(2,3)4)16-17-25(28(29,8)19-18-24(22)30)32-36(14,15)27(5,6)7/h22-23,25H,16-21H2,1-15H3/t22?,23-,25-,28-,29+/m0/s1
InChIKeyFVTZRGRMUXBUSZ-LVEVBQGVSA-N
XLogP8.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.05
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one with MolForge

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Related Compounds

(1R,2R,5S,6R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-methyl-12-oxatricyclo[6.3.1.01,6]dodec-9-en-11-one
CID 11027024
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 158698275
2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclopentan-1-ol
CID 75230273
(7S)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dioxaspiro[4.5]decan-8-one
CID 134855082
(1S,2R,5S,6R,8S,10S)-5-[tert-butyl(dimethyl)silyl]oxy-6,10-dimethyl-2-(trityloxymethyl)-12-oxatricyclo[6.3.1.01,6]dodecan-11-one
CID 101084149
(1S,2'R,4R,5S)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[6-oxabicyclo[3.1.0]hexane-4,1'-cyclopentane]-2-one
CID 11437525
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethylpyrrolidin-2-one
CID 91799042
[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 15459977
(3S,5S)-3-[(1S,2R,5R)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-1,5-dimethyl-4-oxocyclohexyl]-3,5-dimethyloxolan-2-one
CID 100985279

Frequently Asked Questions

What is the IUPAC name of (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one?
The IUPAC name of (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one (CID 177385706) is (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one.
What is the SMILES notation for (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one?
The canonical SMILES for (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one is CC1C[C@@]2(O[Si](C)(C)C)[C@H](CO[Si](C)(C)C(C)(C)C)CC[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)CCC1=O.
What is the InChIKey of (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one?
The InChIKey is FVTZRGRMUXBUSZ-LVEVBQGVSA-N. The full InChI is InChI=1S/C29H60O4Si3/c1-22-20-29(33-34(9,10)11)23(21-31-35(12,13)26(2,3)4)16-17-25(28(29,8)19-18-24(22)30)32-36(14,15)27(5,6)7/h22-23,25H,16-21H2,1-15H3/t22?,23-,25-,28-,29+/m0/s1.
What are the key properties of (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one?
(1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one has a molecular weight of 557.05 g/mol, XLogP of 8.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,4aR,9aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,9a-dimethyl-4a-trimethylsilyloxy-1,2,3,4,5,6,8,9-octahydrobenzo[7]annulen-7-one is sourced from PubChem (CID 177385706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).