cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one

C36H49N3O2Si — CID 156687097

IUPACcis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one
SMILESC=C1CC[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CN=[N+]=[N-])CC[C@]12C
InChIInChI=1S/C36H49N3O2Si/c1-26-17-18-32-31(33(20-22-35(26,32)5)36(6)21-19-28(40)23-27(36)24-38-39-37)25-41-42(34(2,3)4,29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-16,27,31-33H,1,17-25H2,2-6H3/t27-,31+,32+,33+,35-,36+/m1/s1
InChIKeySTRKZABBPNPNGJ-IPNKTJMUSA-N
MW583.89 g/mol
LogP8.25
Rot. Bonds8

About cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one

cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one (PubChem CID 156687097) has the molecular formula C36H49N3O2Si and a molecular weight of 583.89 g/mol. Its IUPAC name is cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one
PubChem CID156687097
Molecular FormulaC36H49N3O2Si
Molecular Weight583.89 g/mol
Exact Mass583.36
IUPAC Namecis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one
SMILESC=C1CC[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CN=[N+]=[N-])CC[C@]12C
InChIInChI=1S/C36H49N3O2Si/c1-26-17-18-32-31(33(20-22-35(26,32)5)36(6)21-19-28(40)23-27(36)24-38-39-37)25-41-42(34(2,3)4,29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-16,27,31-33H,1,17-25H2,2-6H3/t27-,31+,32+,33+,35-,36+/m1/s1
InChIKeySTRKZABBPNPNGJ-IPNKTJMUSA-N
XLogP8.25
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.89
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one with MolForge

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Related Compounds

[(1S,2R,5S)-2-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2,5-dimethylcyclohexyl]methanol
CID 162214905
cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(hydroxymethylidene)-4-methylcyclohexan-1-one
CID 155789834
[(1R,2R)-2-(azidomethyl)cyclopropyl]methoxy-tert-butyl-diphenylsilane
CID 10021768
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
(1S,2R)-2-[(3aS,4R,5S,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-methyl-6-oxabicyclo[3.2.1]octan-7-one
CID 130246587
cis-(2E,4R,5S)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-2-(piperidin-1-ylmethylidene)cyclohexan-1-one
CID 156687063
11-azidoundecoxy-tert-butyl-diphenylsilane
CID 138986552
9-azidononoxy-tert-butyl-diphenylsilane
CID 155804238
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-methylsulfonyloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423435
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrimidin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90424569
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
[(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-2-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-4-hydroxy-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl] acetate
CID 90423618

Frequently Asked Questions

What is the IUPAC name of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one?
The IUPAC name of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one (CID 156687097) is cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one.
What is the SMILES notation for cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one?
The canonical SMILES for cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one is C=C1CC[C@H]2[C@H](CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)[C@@H]([C@@]3(C)CCC(=O)C[C@@H]3CN=[N+]=[N-])CC[C@]12C.
What is the InChIKey of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one?
The InChIKey is STRKZABBPNPNGJ-IPNKTJMUSA-N. The full InChI is InChI=1S/C36H49N3O2Si/c1-26-17-18-32-31(33(20-22-35(26,32)5)36(6)21-19-28(40)23-27(36)24-38-39-37)25-41-42(34(2,3)4,29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-16,27,31-33H,1,17-25H2,2-6H3/t27-,31+,32+,33+,35-,36+/m1/s1.
What are the key properties of cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one?
cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one has a molecular weight of 583.89 g/mol, XLogP of 8.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(3S,4R)-4-[(3aS,4R,5S,7aS)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(azidomethyl)-4-methylcyclohexan-1-one is sourced from PubChem (CID 156687097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).