(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

C26H34O2Si — CID 11373147

IUPAC(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](O[C@@H]1CCC[C@]2(C)C(=O)CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O2Si/c1-25(2,3)29(20-12-7-5-8-13-20,21-14-9-6-10-15-21)28-23-16-11-19-26(4)22(23)17-18-24(26)27/h5-10,12-15,22-23H,11,16-19H2,1-4H3/t22-,23+,26-/m0/s1
InChIKeyVEKUQILTWWGIEU-ZEVJAHDQSA-N
MW406.64 g/mol
LogP5.10
Rot. Bonds4

About (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one

(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (PubChem CID 11373147) has the molecular formula C26H34O2Si and a molecular weight of 406.64 g/mol. Its IUPAC name is (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.

Molecular Properties

Compound Name(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
PubChem CID11373147
Molecular FormulaC26H34O2Si
Molecular Weight406.64 g/mol
Exact Mass406.23
IUPAC Name(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
SMILESCC(C)(C)[Si](O[C@@H]1CCC[C@]2(C)C(=O)CC[C@@H]12)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H34O2Si/c1-25(2,3)29(20-12-7-5-8-13-20,21-14-9-6-10-15-21)28-23-16-11-19-26(4)22(23)17-18-24(26)27/h5-10,12-15,22-23H,11,16-19H2,1-4H3/t22-,23+,26-/m0/s1
InChIKeyVEKUQILTWWGIEU-ZEVJAHDQSA-N
XLogP5.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.64
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(3S,10R,13S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione
CID 10209115
(8R,9S,10R,13S,14S)-3-[tert-butyl(diphenyl)silyl]oxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 68725089
(5R,9R)-9-[tert-butyl(diphenyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10453157
(5R,10R)-10-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]decan-4-one
CID 10250796
cis-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexane-1-carbaldehyde
CID 58018792
trans-(1R,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclopentane-1-carboxylic acid
CID 177365841
2-[(1S,2S)-2-[tert-butyl(diphenyl)silyl]oxycyclopentyl]acetic acid
CID 68922385
2-[2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920543
2-[(1S,2R)-2-[tert-butyl(diphenyl)silyl]oxycyclohexyl]acetic acid
CID 68920538
[(2R,4aR,5S)-4a,5-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]oxy-tert-butyl-diphenylsilane
CID 99771961
tert-butyl-[[(1R,2R,6R)-7-oxabicyclo[4.1.0]heptan-2-yl]oxy]-diphenylsilane
CID 11462313
(4R)-4-[tert-butyl(diphenyl)silyl]oxy-1-methylpyrrolidin-2-one
CID 171692304

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The IUPAC name of (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one (CID 11373147) is (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one.
What is the SMILES notation for (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The canonical SMILES for (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is CC(C)(C)[Si](O[C@@H]1CCC[C@]2(C)C(=O)CC[C@@H]12)(c1ccccc1)c1ccccc1.
What is the InChIKey of (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
The InChIKey is VEKUQILTWWGIEU-ZEVJAHDQSA-N. The full InChI is InChI=1S/C26H34O2Si/c1-25(2,3)29(20-12-7-5-8-13-20,21-14-9-6-10-15-21)28-23-16-11-19-26(4)22(23)17-18-24(26)27/h5-10,12-15,22-23H,11,16-19H2,1-4H3/t22-,23+,26-/m0/s1.
What are the key properties of (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one?
(3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one has a molecular weight of 406.64 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,7aS)-4-[tert-butyl(diphenyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one is sourced from PubChem (CID 11373147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).