(2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol

C24H48O3Si2 — CID 151041037

IUPAC(2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C1/[C@H](O)CC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H48O3Si2/c1-22(2,3)28(8,9)26-16-14-18-20(25)17-19-21(13-12-15-24(18,19)7)27-29(10,11)23(4,5)6/h14,19-21,25H,12-13,15-17H2,1-11H3/b18-14-/t19?,20-,21+,24-/m1/s1
InChIKeyMCCAFVJSCCHAOM-GFNLMXHLSA-N
MW440.82 g/mol
LogP6.90
Rot. Bonds5

About (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol

(2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol (PubChem CID 151041037) has the molecular formula C24H48O3Si2 and a molecular weight of 440.82 g/mol. Its IUPAC name is (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol.

Molecular Properties

Compound Name(2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
PubChem CID151041037
Molecular FormulaC24H48O3Si2
Molecular Weight440.82 g/mol
Exact Mass440.31
IUPAC Name(2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
SMILESCC(C)(C)[Si](C)(C)OC/C=C1/[C@H](O)CC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C
InChIInChI=1S/C24H48O3Si2/c1-22(2,3)28(8,9)26-16-14-18-20(25)17-19-21(13-12-15-24(18,19)7)27-29(10,11)23(4,5)6/h14,19-21,25H,12-13,15-17H2,1-11H3/b18-14-/t19?,20-,21+,24-/m1/s1
InChIKeyMCCAFVJSCCHAOM-GFNLMXHLSA-N
XLogP6.90
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.82
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(4aR,5S,6R,8aR)-5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-5,8a-dimethyl-6-triethylsilyloxy-3,4,4a,6,7,8-hexahydronaphthalen-2-yl]methanol
CID 11409360
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-9-[(1R,2S)-2-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-1-methylcyclopentyl]-2,6-dimethylnona-2,6-dien-5-ol
CID 91225739
(1S)-1-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]ethane-1,2-diol
CID 101743209
(Z)-6-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhex-5-en-2-ol
CID 134931506
(1S,5R,7aS)-4-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-7a-methyl-1-propan-2-yl-1,2,3,5,6,7-hexahydroinden-5-ol
CID 162414441
1-[(4aS,8R,8aS)-4a-methyl-8-trimethylsilyloxy-4,5,6,7,8,8a-hexahydro-1H-naphthalen-2-yl]ethanol
CID 10469006
(1R)-1-[(1S,3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-(iodomethyl)-1,2,3,3a,4,5,6,7-octahydroinden-1-yl]-5-methylhex-4-en-1-ol
CID 10896441
(Z)-7-[(3aS,7R,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-1,2,3,4,5,6,7,7a-octahydroinden-3a-yl]-2-methylhept-6-en-2-ol
CID 11749341
(3R)-3-[(3aR,4S,7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]butan-1-ol
CID 10521012
(2R)-2-[(3aR,4S,7aS)-4-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propan-1-ol
CID 10881893
(2E)-2-[(1R,3aR,7aR)-7a-methyl-1-[(2R)-6-methyl-6-triethylsilyloxyheptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]-1-[(1S,3S,5S)-3-[tert-butyl(dimethyl)silyl]oxy-1-bicyclo[3.1.0]hexanyl]ethanol
CID 11082734
(2R,3E,3aS,7S,7aR)-3-ethylidene-3a-methyl-7-triethylsilyloxy-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol
CID 11243853

Frequently Asked Questions

What is the IUPAC name of (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?
The IUPAC name of (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol (CID 151041037) is (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol.
What is the SMILES notation for (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?
The canonical SMILES for (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol is CC(C)(C)[Si](C)(C)OC/C=C1/[C@H](O)CC2[C@@H](O[Si](C)(C)C(C)(C)C)CCC[C@]12C.
What is the InChIKey of (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?
The InChIKey is MCCAFVJSCCHAOM-GFNLMXHLSA-N. The full InChI is InChI=1S/C24H48O3Si2/c1-22(2,3)28(8,9)26-16-14-18-20(25)17-19-21(13-12-15-24(18,19)7)27-29(10,11)23(4,5)6/h14,19-21,25H,12-13,15-17H2,1-11H3/b18-14-/t19?,20-,21+,24-/m1/s1.
What are the key properties of (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol?
(2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol has a molecular weight of 440.82 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3E,3aS,7S)-7-[tert-butyl(dimethyl)silyl]oxy-3-[2-[tert-butyl(dimethyl)silyl]oxyethylidene]-3a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-2-ol is sourced from PubChem (CID 151041037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).