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

C27H45N3O3Si — CID 155789834

IUPACcis-(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
SMILESC=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)C/C(=C\O)C(=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C27H45N3O3Si/c1-18-9-10-22-21(15-29-30-28)23(11-12-26(18,22)5)27(6)14-19(16-31)24(32)13-20(27)17-33-34(7,8)25(2,3)4/h16,20-23,31H,1,9-15,17H2,2-8H3/b19-16+/t20-,21+,22+,23+,26-,27+/m1/s1
InChIKeyJLLDLYQPJFRTLT-WHUXAAQWSA-N
MW487.76 g/mol
LogP7.74
Rot. Bonds6

About 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

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 (PubChem CID 155789834) has the molecular formula C27H45N3O3Si and a molecular weight of 487.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID155789834
Molecular FormulaC27H45N3O3Si
Molecular Weight487.76 g/mol
Exact Mass487.32
IUPAC Namecis-(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
SMILESC=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)C/C(=C\O)C(=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C27H45N3O3Si/c1-18-9-10-22-21(15-29-30-28)23(11-12-26(18,22)5)27(6)14-19(16-31)24(32)13-20(27)17-33-34(7,8)25(2,3)4/h16,20-23,31H,1,9-15,17H2,2-8H3/b19-16+/t20-,21+,22+,23+,26-,27+/m1/s1
InChIKeyJLLDLYQPJFRTLT-WHUXAAQWSA-N
XLogP7.74
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.76
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
(1S,2R,5S)-2-[(4R,7aS)-4-(azidomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-hydroxy-2-methylcyclohexane-1-carbaldehyde
CID 173483399
(3aS,6S,7R,7aS)-7-(azidomethyl)-6-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-3a-methyl-3-methylidene-2,4,5,6,7,7a-hexahydro-1H-indene
CID 118969600
(3aR,4R,5R,7aS)-5-[(5S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
CID 174032193
[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(imidazol-1-ylmethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methoxy-tert-butyl-dimethylsilane
CID 156687070
[(1E,3aS,4R,5S,7aS)-5-[(5R,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-1,4,6,7-tetrahydroindazol-5-yl]-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methanol
CID 156687123
(3aS,4R,5S,7aS)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-[(1R,2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,4-dimethylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 158698275
tert-butyl N-[[(3aS,4R,5S,7aS)-5-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl]carbamate
CID 131745872
[(3aS,4R,5S,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7a-methyl-1-oxo-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methylcarbamic acid
CID 90424019
[(4R,7aS)-5-[(1R,2S,4S)-2-(azidomethyl)-1,4-dimethylcyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate;[(4R,7aS)-5-[(1R,2S,4S)-1,4-dimethyl-2-(methylsulfonyloxymethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]methyl acetate
CID 123532568
[(1S,2R,5S)-2-[(4'R,7'aS)-7'a-methyl-4'-(methylsulfonyloxymethyl)spiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;bis((1S,3S,4R)-4-[(4S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-4-methylcyclohexane-1,3-diol);(1S,3S,4R)-4-[(4'R,7'aS)-4'-(aminomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-4-methylcyclohexane-1,3-diol;(4R,7aS)-4-(aminomethyl)-5-[(1R,2S,4S)-2,4-dihydroxy-1-methylcyclohexyl]-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(azidomethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate;acetic acid;[(1S,2R,5S)-2-[(4'R,7'aS)-4'-(hydroxymethyl)-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-5'-yl]-5-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexyl] acetate
CID 160926472

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1CC[C@H]2[C@H](CN=[N+]=[N-])[C@@H]([C@@]3(C)C/C(=C\O)C(=O)C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of 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?
The InChIKey is JLLDLYQPJFRTLT-WHUXAAQWSA-N. The full InChI is InChI=1S/C27H45N3O3Si/c1-18-9-10-22-21(15-29-30-28)23(11-12-26(18,22)5)27(6)14-19(16-31)24(32)13-20(27)17-33-34(7,8)25(2,3)4/h16,20-23,31H,1,9-15,17H2,2-8H3/b19-16+/t20-,21+,22+,23+,26-,27+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 487.76 g/mol, XLogP of 7.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155789834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).