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

C22H42O3Si2 — CID 10835419

IUPAC(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESC[C@@H]1C(=O)C=C2[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si2/c1-15-16-12-13-19(24-26(8,9)21(2,3)4)20(17(16)14-18(15)23)25-27(10,11)22(5,6)7/h14-16,19-20H,12-13H2,1-11H3/t15-,16-,19-,20-/m0/s1
InChIKeyAGDYYXFSEFXADO-FVCZOJIISA-N
MW410.75 g/mol
LogP6.32
Rot. Bonds4

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

(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one (PubChem CID 10835419) has the molecular formula C22H42O3Si2 and a molecular weight of 410.75 g/mol. Its IUPAC name is (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one.

Molecular Properties

Compound Name(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
PubChem CID10835419
Molecular FormulaC22H42O3Si2
Molecular Weight410.75 g/mol
Exact Mass410.27
IUPAC Name(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one
SMILESC[C@@H]1C(=O)C=C2[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O3Si2/c1-15-16-12-13-19(24-26(8,9)21(2,3)4)20(17(16)14-18(15)23)25-27(10,11)22(5,6)7/h14-16,19-20H,12-13H2,1-11H3/t15-,16-,19-,20-/m0/s1
InChIKeyAGDYYXFSEFXADO-FVCZOJIISA-N
XLogP6.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.75
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(4S,5S,6aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 15835326
3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclobutan-1-one
CID 14034886
(5S,6S,6aR)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-4,5,6,6a-tetrahydro-1H-pentalen-2-one
CID 10643655
(3S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1,3-dimethylpyrrolidin-2-one
CID 91297949
(4aR,5R,6S)-6-[tert-butyl(dimethyl)silyl]oxy-4a,5-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 10902926
tert-butyl-[(1S,2S)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane;tert-butyl-[(1R,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl]oxy-dimethylsilane
CID 158464609
(1S,2S,4R,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-1-methyltricyclo[4.3.1.02,4]decan-5-one
CID 177438963
4-[(2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-5-oxopyrrolidin-1-yl]-2-chlorobenzonitrile
CID 59556891
(5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-one
CID 15633274
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
(1S,2S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-3-oxocyclopentane-1-carbaldehyde
CID 11149544
(1S,2S,3R,6S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-cyclobutylbut-1-ynyl]-8-methylbicyclo[4.2.0]octan-7-one
CID 67932790

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The IUPAC name of (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one (CID 10835419) is (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one.
What is the SMILES notation for (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The canonical SMILES for (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one is C[C@@H]1C(=O)C=C2[C@H]1CC[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one?
The InChIKey is AGDYYXFSEFXADO-FVCZOJIISA-N. The full InChI is InChI=1S/C22H42O3Si2/c1-15-16-12-13-19(24-26(8,9)21(2,3)4)20(17(16)14-18(15)23)25-27(10,11)22(5,6)7/h14-16,19-20H,12-13H2,1-11H3/t15-,16-,19-,20-/m0/s1.
What are the key properties of (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one?
(1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one has a molecular weight of 410.75 g/mol, XLogP of 6.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,7aS)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-1-methyl-1,4,5,6,7,7a-hexahydroinden-2-one is sourced from PubChem (CID 10835419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).