[(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

C28H48N2O2Si — CID 156687123

IUPAC[(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
SMILESC/C=C1\CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C28H48N2O2Si/c1-9-20-10-11-23-22(17-31)24(12-13-27(20,23)5)28(6)15-19-16-29-30-25(19)14-21(28)18-32-33(7,8)26(2,3)4/h9,16,21-24,31H,10-15,17-18H2,1-8H3,(H,29,30)/b20-9+/t21-,22+,23+,24+,27-,28+/m1/s1
InChIKeyYUEAEIQUDHLRKT-ZAQJILGKSA-N
MW472.79 g/mol
LogP6.53
Rot. Bonds5

About [(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

[(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 (PubChem CID 156687123) has the molecular formula C28H48N2O2Si and a molecular weight of 472.79 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID156687123
Molecular FormulaC28H48N2O2Si
Molecular Weight472.79 g/mol
Exact Mass472.35
IUPAC Name[(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
SMILESC/C=C1\CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C
InChIInChI=1S/C28H48N2O2Si/c1-9-20-10-11-23-22(17-31)24(12-13-27(20,23)5)28(6)15-19-16-29-30-25(19)14-21(28)18-32-33(7,8)26(2,3)4/h9,16,21-24,31H,10-15,17-18H2,1-8H3,(H,29,30)/b20-9+/t21-,22+,23+,24+,27-,28+/m1/s1
InChIKeyYUEAEIQUDHLRKT-ZAQJILGKSA-N
XLogP6.53
TPSA58.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.79
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(5R,6S)-5-[(1S,2R,3aS,4aS,5R,5'R,6S,8aS,8bR)-5-(hydroxymethyl)-1,5',8a-trimethylspiro[3a,4,4a,5,6,7,8,8b-octahydro-1H-indeno[2,1-b]furan-2,2'-oxane]-6-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
CID 155789862
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
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
(6S)-5-[(3aS,4R,5S,7aS)-4-formyl-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazole-6-carbaldehyde
CID 163465888
(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
[(1Z,3aR,4S,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11000905
[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-4-(aminomethyl)-1,7-dimethyl-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
CID 175352570
[(3'aS,4'R,5'S,7'aS)-5'-[(1R,2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-methylcyclohexyl]-7'a-methylspiro[1,3-dioxolane-2,1'-3,3a,4,5,6,7-hexahydro-2H-indene]-4'-yl]methanol
CID 90423477
[(5R,6S)-5-[(1S,3aS,4S,5S,7R,7aR)-1,7-dimethyl-4-(methylaminomethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-inden-5-yl]-5-methyl-1,4,6,7-tetrahydroindazol-6-yl]methanol
CID 175102334
tert-butyl-[[(1S,3R,8S,9S,10R,13S,14S,17Z)-1-[tert-butyl(dimethyl)silyl]oxy-17-ethylidene-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-dimethylsilane
CID 15177949

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C1\CC[C@H]2[C@H](CO)[C@@H]([C@@]3(C)Cc4cn[nH]c4C[C@@H]3CO[Si](C)(C)C(C)(C)C)CC[C@]12C.
What is the InChIKey of [(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?
The InChIKey is YUEAEIQUDHLRKT-ZAQJILGKSA-N. The full InChI is InChI=1S/C28H48N2O2Si/c1-9-20-10-11-23-22(17-31)24(12-13-27(20,23)5)28(6)15-19-16-29-30-25(19)14-21(28)18-32-33(7,8)26(2,3)4/h9,16,21-24,31H,10-15,17-18H2,1-8H3,(H,29,30)/b20-9+/t21-,22+,23+,24+,27-,28+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 472.79 g/mol, XLogP of 6.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 156687123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).