(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

C40H54N2O3Si — CID 90423908

IUPAC(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3CCOc3cnccn3)CC[C@]12C
InChIInChI=1S/C40H54N2O3Si/c1-29-17-18-34-37(43)35(20-23-39(29,34)5)40(6)22-19-31(27-30(40)21-26-44-36-28-41-24-25-42-36)45-46(38(2,3)4,32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-16,24-25,28,30-31,34-35,37,43H,1,17-23,26-27H2,2-6H3/t30-,31-,34-,35-,37-,39+,40-/m0/s1
InChIKeyOPITUCTYNHFYQI-GGUAHDISSA-N
MW638.97 g/mol
LogP7.74
Rot. Bonds9

About (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol

(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (PubChem CID 90423908) has the molecular formula C40H54N2O3Si and a molecular weight of 638.97 g/mol. Its IUPAC name is (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.

Molecular Properties

Compound Name(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
PubChem CID90423908
Molecular FormulaC40H54N2O3Si
Molecular Weight638.97 g/mol
Exact Mass638.39
IUPAC Name(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol
SMILESC=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3CCOc3cnccn3)CC[C@]12C
InChIInChI=1S/C40H54N2O3Si/c1-29-17-18-34-37(43)35(20-23-39(29,34)5)40(6)22-19-31(27-30(40)21-26-44-36-28-41-24-25-42-36)45-46(38(2,3)4,32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-16,24-25,28,30-31,34-35,37,43H,1,17-23,26-27H2,2-6H3/t30-,31-,34-,35-,37-,39+,40-/m0/s1
InChIKeyOPITUCTYNHFYQI-GGUAHDISSA-N
XLogP7.74
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.97
LogP ≤ 57.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The IUPAC name of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol (CID 90423908) is (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol.
What is the SMILES notation for (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The canonical SMILES for (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is C=C1CC[C@H]2[C@H](O)[C@@H]([C@@]3(C)CC[C@H](O[Si](c4ccccc4)(c4ccccc4)C(C)(C)C)C[C@@H]3CCOc3cnccn3)CC[C@]12C.
What is the InChIKey of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
The InChIKey is OPITUCTYNHFYQI-GGUAHDISSA-N. The full InChI is InChI=1S/C40H54N2O3Si/c1-29-17-18-34-37(43)35(20-23-39(29,34)5)40(6)22-19-31(27-30(40)21-26-44-36-28-41-24-25-42-36)45-46(38(2,3)4,32-13-9-7-10-14-32)33-15-11-8-12-16-33/h7-16,24-25,28,30-31,34-35,37,43H,1,17-23,26-27H2,2-6H3/t30-,31-,34-,35-,37-,39+,40-/m0/s1.
What are the key properties of (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol?
(3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol has a molecular weight of 638.97 g/mol, XLogP of 7.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7aS)-5-[(1S,2S,4S)-4-[tert-butyl(diphenyl)silyl]oxy-1-methyl-2-(2-pyrazin-2-yloxyethyl)cyclohexyl]-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-4-ol is sourced from PubChem (CID 90423908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).