methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate

C24H46O5Si2 — CID 135016816

IUPACmethyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C1=O
InChIInChI=1S/C24H46O5Si2/c1-21(2,3)31(11,12)28-18-14-15-23(6)19(25)17(20(26)27-7)13-16-24(23,22(18,4)5)29-30(8,9)10/h17-18H,13-16H2,1-12H3/t17?,18-,23+,24+/m0/s1
InChIKeyVFILYXRVWZNGKY-WRFXKRKGSA-N
MW470.80 g/mol
LogP5.95
Rot. Bonds5

About methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate

methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate (PubChem CID 135016816) has the molecular formula C24H46O5Si2 and a molecular weight of 470.80 g/mol. Its IUPAC name is methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate
PubChem CID135016816
Molecular FormulaC24H46O5Si2
Molecular Weight470.80 g/mol
Exact Mass470.29
IUPAC Namemethyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate
SMILESCOC(=O)C1CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C1=O
InChIInChI=1S/C24H46O5Si2/c1-21(2,3)31(11,12)28-18-14-15-23(6)19(25)17(20(26)27-7)13-16-24(23,22(18,4)5)29-30(8,9)10/h17-18H,13-16H2,1-12H3/t17?,18-,23+,24+/m0/s1
InChIKeyVFILYXRVWZNGKY-WRFXKRKGSA-N
XLogP5.95
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.80
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate with MolForge

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Related Compounds

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
methyl (1S,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-5-oxo-2,3,6,7-tetrahydro-1H-indene-4-carboxylate
CID 58379359
methyl (1R,4R,5R)-1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-4-methylspiro[4.5]dec-9-ene-8-carboxylate
CID 101264538
methyl (1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxocyclopentane-1-carboxylate
CID 11140705
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
methyl 2-[(4R,8R)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[2.5]octan-6-ylidene]acetate
CID 66750406
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-1-ethenyl-2,2-dimethylcyclohexan-1-ol
CID 101333022
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
methyl (1R,7S)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-8,8-dimethyl-5-oxobicyclo[5.1.0]octane-4-carboxylate
CID 134835259
methyl (6R)-6-[tert-butyl(dimethyl)silyl]oxy-3-oxocyclohexene-1-carboxylate
CID 134964315
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575

Frequently Asked Questions

What is the IUPAC name of methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate?
The IUPAC name of methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate (CID 135016816) is methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate is COC(=O)C1CC[C@@]2(O[Si](C)(C)C)C(C)(C)[C@@H](O[Si](C)(C)C(C)(C)C)CC[C@]2(C)C1=O.
What is the InChIKey of methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate?
The InChIKey is VFILYXRVWZNGKY-WRFXKRKGSA-N. The full InChI is InChI=1S/C24H46O5Si2/c1-21(2,3)31(11,12)28-18-14-15-23(6)19(25)17(20(26)27-7)13-16-24(23,22(18,4)5)29-30(8,9)10/h17-18H,13-16H2,1-12H3/t17?,18-,23+,24+/m0/s1.
What are the key properties of methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate?
methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate has a molecular weight of 470.80 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-1-oxo-4a-trimethylsilyloxy-2,3,4,6,7,8-hexahydronaphthalene-2-carboxylate is sourced from PubChem (CID 135016816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).