[(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate

C44H82O5Si3 — CID 90756740

IUPAC[(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate
SMILESCC[Si](CC)(CC)O[C@@H]1CC(=CC=C2CCC[C@]3(C)C([C@H](C)OC(=O)CCC(C)(C)O[Si](CC)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](CC)(CC)CC)C1
InChIInChI=1S/C44H82O5Si3/c1-14-50(15-2,16-3)47-38-32-36(33-39(34-38)48-51(17-4,18-5)19-6)25-26-37-24-23-30-44(13)40(27-28-41(37)44)35(10)46-42(45)29-31-43(11,12)49-52(20-7,21-8)22-9/h25-27,35,38-39,41H,14-24,28-34H2,1-13H3/t35-,38+,39+,41-,44+/m0/s1
InChIKeyBKHBGHXVXJVNPJ-PDGMBTCWSA-N
MW775.39 g/mol
LogP13.45
Rot. Bonds21

About [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate

[(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate (PubChem CID 90756740) has the molecular formula C44H82O5Si3 and a molecular weight of 775.39 g/mol. Its IUPAC name is [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate.

Molecular Properties

Compound Name[(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate
PubChem CID90756740
Molecular FormulaC44H82O5Si3
Molecular Weight775.39 g/mol
Exact Mass774.55
IUPAC Name[(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate
SMILESCC[Si](CC)(CC)O[C@@H]1CC(=CC=C2CCC[C@]3(C)C([C@H](C)OC(=O)CCC(C)(C)O[Si](CC)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](CC)(CC)CC)C1
InChIInChI=1S/C44H82O5Si3/c1-14-50(15-2,16-3)47-38-32-36(33-39(34-38)48-51(17-4,18-5)19-6)25-26-37-24-23-30-44(13)40(27-28-41(37)44)35(10)46-42(45)29-31-43(11,12)49-52(20-7,21-8)22-9/h25-27,35,38-39,41H,14-24,28-34H2,1-13H3/t35-,38+,39+,41-,44+/m0/s1
InChIKeyBKHBGHXVXJVNPJ-PDGMBTCWSA-N
XLogP13.45
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.39
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate with MolForge

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Related Compounds

[(3R)-3-acetyloxy-5-[(2E)-2-[(7aS)-1-[(2R)-6-hydroxy-6-methyl-5-oxoheptan-2-yl]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexyl] acetate
CID 142965555
3-methylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347201
2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetamide
CID 87347321
[(1R,5S)-3-[2-[(3aS,7aS)-7a-methyl-1-[(2R)-6-methyl-6-trimethylsilyloxyheptan-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylidenecyclohexyl]oxy-tert-butyl-dimethylsilane
CID 54449483
[(5R)-3-[(2E)-2-[(7aS)-7a-methyl-1-[(2R)-7,7,7-trifluoro-6-hydroxy-6-(trifluoromethyl)hept-4-yn-2-yl]-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]-5-acetyloxycyclohexyl] acetate
CID 143025641
3-methylpentan-3-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347138
2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-ethylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347071
2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;(1-methylcyclopentyl) 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347109
2-[(1S)-1-[(7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetic acid;2-cyclopropylpropan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347100
tert-butyl (5R)-5-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5S)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]hexanoate
CID 71680420
3-ethylpentan-3-yl 2-[1-[(3aS,4E,7aS)-4-[(2Z)-2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87347181
2,3,3-trimethylbutan-2-yl 2-[(1S)-1-[(3aS,7aS)-4-[2-[(3S,5R)-3,5-dihydroxy-2-methylidenecyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethoxy]acetate
CID 87346970

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate?
The IUPAC name of [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate (CID 90756740) is [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate.
What is the SMILES notation for [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate?
The canonical SMILES for [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate is CC[Si](CC)(CC)O[C@@H]1CC(=CC=C2CCC[C@]3(C)C([C@H](C)OC(=O)CCC(C)(C)O[Si](CC)(CC)CC)=CC[C@@H]23)C[C@@H](O[Si](CC)(CC)CC)C1.
What is the InChIKey of [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate?
The InChIKey is BKHBGHXVXJVNPJ-PDGMBTCWSA-N. The full InChI is InChI=1S/C44H82O5Si3/c1-14-50(15-2,16-3)47-38-32-36(33-39(34-38)48-51(17-4,18-5)19-6)25-26-37-24-23-30-44(13)40(27-28-41(37)44)35(10)46-42(45)29-31-43(11,12)49-52(20-7,21-8)22-9/h25-27,35,38-39,41H,14-24,28-34H2,1-13H3/t35-,38+,39+,41-,44+/m0/s1.
What are the key properties of [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate?
[(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate has a molecular weight of 775.39 g/mol, XLogP of 13.45, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(3aS,7aS)-4-[2-[(3R,5R)-3,5-bis(triethylsilyloxy)cyclohexylidene]ethylidene]-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-1-yl]ethyl] 4-methyl-4-triethylsilyloxypentanoate is sourced from PubChem (CID 90756740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).