[(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate

C36H50O4Si — CID 10769460

IUPAC[(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate
SMILESCC(=O)O[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C)CC[C@@]2(C)CCC(C(C)C)=C2C1=O
InChIInChI=1S/C36H50O4Si/c1-26(2)30-21-22-35(7)23-24-36(8,33(38)32(30)35)31(40-27(3)37)20-15-25-39-41(34(4,5)6,28-16-11-9-12-17-28)29-18-13-10-14-19-29/h9-14,16-19,26,31H,15,20-25H2,1-8H3/t31-,35+,36-/m0/s1
InChIKeyXSFUSJLTZCUOFM-NUHNATIRSA-N
MW574.88 g/mol
LogP7.40
Rot. Bonds10

About [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate

[(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate (PubChem CID 10769460) has the molecular formula C36H50O4Si and a molecular weight of 574.88 g/mol. Its IUPAC name is [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate.

Molecular Properties

Compound Name[(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate
PubChem CID10769460
Molecular FormulaC36H50O4Si
Molecular Weight574.88 g/mol
Exact Mass574.35
IUPAC Name[(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate
SMILESCC(=O)O[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C)CC[C@@]2(C)CCC(C(C)C)=C2C1=O
InChIInChI=1S/C36H50O4Si/c1-26(2)30-21-22-35(7)23-24-36(8,33(38)32(30)35)31(40-27(3)37)20-15-25-39-41(34(4,5)6,28-16-11-9-12-17-28)29-18-13-10-14-19-29/h9-14,16-19,26,31H,15,20-25H2,1-8H3/t31-,35+,36-/m0/s1
InChIKeyXSFUSJLTZCUOFM-NUHNATIRSA-N
XLogP7.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.88
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate with MolForge

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Related Compounds

diethyl 2-[(1S,3aS,6aS)-3a-methyl-6-methylidene-1,4,5,6a-tetrahydropentalen-1-yl]-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]propanedioate
CID 10984700
dimethyl 2-[(E,1R)-1-acetyloxy-4-[tert-butyl(diphenyl)silyl]oxybut-2-enyl]-2-benzylpropanedioate
CID 10984780
[(1S,2R,5S,7R,9R,10S,14R,15S,19S)-15-[tert-butyl(diphenyl)silyl]oxy-19-ethyl-14-methyl-13,21-dioxo-20-oxatetracyclo[10.10.0.02,10.05,9]docosa-3,11-dien-7-yl] 2,2-dimethylpropanoate
CID 11115264
(3aS,5aS,8bR)-5a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8b-methyl-3a,5,6,7-tetrahydro-1H-cyclopenta[e][2]benzofuran-3,4-dione
CID 52912566
6-[3-[Tert-butyl(diphenyl)silyl]oxypropyl]-2-cyclohexyl-2,3-dihydropyran-4-one
CID 53392022
methyl (2R,3aS,5S)-5-[tert-butyl(diphenyl)silyl]oxy-2-methyl-8-oxo-2,3,4,5,6,7-hexahydroazulene-3a-carboxylate
CID 101368772
ethyl (3aS)-3a-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-8-methyl-5-oxo-1,2,3,4-tetrahydroazulene-6-carboxylate
CID 101788084
methyl (3aS,7aS)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,5-dimethyl-4-oxo-3,6,7,7a-tetrahydroindene-3a-carboxylate
CID 102280155
(1S,7aS)-3-[(1S)-1-[tert-butyl(diphenyl)silyl]oxyethyl]-1-ethyl-1,4,5,6,7,7a-hexahydroinden-2-one
CID 102409633
[(2S,4S,5R,7R,8S)-8-[(2R)-5-[tert-butyl(diphenyl)silyl]oxypentan-2-yl]-5-methyl-12-oxo-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 135046145
carbanide;carbon monoxide;iron(2+);methyl (3S)-3-[(4S)-4-[tert-butyl(diphenyl)silyl]oxycyclopenten-1-yl]heptanoate
CID 135076638
prop-2-enyl (E,4R)-4-acetyloxy-5-[(1R,2S)-2-[tert-butyl(diphenyl)silyl]oxy-1-methyl-5-oxocyclopentyl]pent-2-enoate
CID 166445547

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate?
The IUPAC name of [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate (CID 10769460) is [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate.
What is the SMILES notation for [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate?
The canonical SMILES for [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate is CC(=O)O[C@@H](CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@]1(C)CC[C@@]2(C)CCC(C(C)C)=C2C1=O.
What is the InChIKey of [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate?
The InChIKey is XSFUSJLTZCUOFM-NUHNATIRSA-N. The full InChI is InChI=1S/C36H50O4Si/c1-26(2)30-21-22-35(7)23-24-36(8,33(38)32(30)35)31(40-27(3)37)20-15-25-39-41(34(4,5)6,28-16-11-9-12-17-28)29-18-13-10-14-19-29/h9-14,16-19,26,31H,15,20-25H2,1-8H3/t31-,35+,36-/m0/s1.
What are the key properties of [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate?
[(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate has a molecular weight of 574.88 g/mol, XLogP of 7.40, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(5S,7aR)-5,7a-dimethyl-4-oxo-3-propan-2-yl-1,2,6,7-tetrahydroinden-5-yl]-4-[tert-butyl(diphenyl)silyl]oxybutyl] acetate is sourced from PubChem (CID 10769460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).