(1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

C23H44O3Si — CID 15098340

IUPAC(1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@H](CCCO[Si](C)(C)C(C)(C)C)C(=O)CC[C@]12C
InChIInChI=1S/C23H44O3Si/c1-21(2,3)26-20-13-12-18-17(19(24)14-15-23(18,20)7)11-10-16-25-27(8,9)22(4,5)6/h17-18,20H,10-16H2,1-9H3/t17-,18-,20-,23-/m0/s1
InChIKeyVMVPSDNZANNKJU-JPPTWICTSA-N
MW396.69 g/mol
LogP6.37
Rot. Bonds6

About (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one

(1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (PubChem CID 15098340) has the molecular formula C23H44O3Si and a molecular weight of 396.69 g/mol. Its IUPAC name is (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.

Molecular Properties

Compound Name(1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
PubChem CID15098340
Molecular FormulaC23H44O3Si
Molecular Weight396.69 g/mol
Exact Mass396.31
IUPAC Name(1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
SMILESCC(C)(C)O[C@H]1CC[C@H]2[C@H](CCCO[Si](C)(C)C(C)(C)C)C(=O)CC[C@]12C
InChIInChI=1S/C23H44O3Si/c1-21(2,3)26-20-13-12-18-17(19(24)14-15-23(18,20)7)11-10-16-25-27(8,9)22(4,5)6/h17-18,20H,10-16H2,1-9H3/t17-,18-,20-,23-/m0/s1
InChIKeyVMVPSDNZANNKJU-JPPTWICTSA-N
XLogP6.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.69
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one with MolForge

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Related Compounds

(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11808158
(1R,3aR,7aR)-1-[(2S)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11174748
(1R,3aR,7aR)-7a-methyl-1-[(2R,5R)-6-methyl-5-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 156904489
1-((1S,3AR,4S,7AS)-7A-Methyl-4-((triethylsilyl)oxy)octahydro-1H-inden-1-YL)ethan-1-one
CID 10543019
(1S,6S,9S)-9-tert-butyloxy-1-methyl-bicyclo[4.3.0]nonan-4-one
CID 11085450
Ethanone, 1-[(1S,3aR,4S,7aS)-4-[[(1,1-dimethylethyl)dimethylsilyl]oxy]octahydro-7a-methyl-1H-inden-1-yl]-
CID 11833871
(1R,3aR,7aR)-1-[(2S,6S)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 49857312
(1R,3aR,7aR)-1-[(2S,6R)-6-[tert-butyl(dimethyl)silyl]oxyheptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 49857507
(1R,3aR,7aR)-1-[(2S)-6-[tert-butyl(dimethyl)silyl]oxyhexan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 58907925
(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 67990948
(1R,3aR,4R,6S,7aR)-4,6,7a-trimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 11586888
(1R,3aR,4R,7aR)-4,7a-dimethyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one
CID 11665879

Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The IUPAC name of (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one (CID 15098340) is (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one.
What is the SMILES notation for (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The canonical SMILES for (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is CC(C)(C)O[C@H]1CC[C@H]2[C@H](CCCO[Si](C)(C)C(C)(C)C)C(=O)CC[C@]12C.
What is the InChIKey of (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
The InChIKey is VMVPSDNZANNKJU-JPPTWICTSA-N. The full InChI is InChI=1S/C23H44O3Si/c1-21(2,3)26-20-13-12-18-17(19(24)14-15-23(18,20)7)11-10-16-25-27(8,9)22(4,5)6/h17-18,20H,10-16H2,1-9H3/t17-,18-,20-,23-/m0/s1.
What are the key properties of (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one?
(1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one has a molecular weight of 396.69 g/mol, XLogP of 6.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-[(2-methylpropan-2-yl)oxy]-2,3,3a,4,6,7-hexahydro-1H-inden-5-one is sourced from PubChem (CID 15098340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).