[(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane

C27H54O2Si2 — CID 135036073

IUPAC[(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)[C@H]1C=C[C@]2(C)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O2Si2/c1-20(2)22-16-17-27(9)21(18-28-30(10,11)25(3,4)5)14-15-24(27)23(22)19-29-31(12,13)26(6,7)8/h16-17,20-24H,14-15,18-19H2,1-13H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyXCNPQZODROUPSX-XMPCBSOPSA-N
MW466.90 g/mol
LogP8.52
Rot. Bonds7

About [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane

[(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane (PubChem CID 135036073) has the molecular formula C27H54O2Si2 and a molecular weight of 466.90 g/mol. Its IUPAC name is [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane
PubChem CID135036073
Molecular FormulaC27H54O2Si2
Molecular Weight466.90 g/mol
Exact Mass466.37
IUPAC Name[(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane
SMILESCC(C)[C@H]1C=C[C@]2(C)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O2Si2/c1-20(2)22-16-17-27(9)21(18-28-30(10,11)25(3,4)5)14-15-24(27)23(22)19-29-31(12,13)26(6,7)8/h16-17,20-24H,14-15,18-19H2,1-13H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyXCNPQZODROUPSX-XMPCBSOPSA-N
XLogP8.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.90
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

tert-butyl-[[(1R,2S,3R,4S)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methoxy]-dimethylsilane
CID 11003486
5,6-Bis((t-butyldimethylsiloxy)methyl)-2-norbornene
CID 85362869
tert-butyl-[[(1R,2S,3R,6S,7R,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]-dimethylsilane
CID 10894797
(3a,4-Dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
tert-butyl-[[(1R,3R,6S,8S)-6-[tert-butyl(dimethyl)silyl]oxy-3-tricyclo[6.2.1.02,7]undeca-4,9-dienyl]oxy]-dimethylsilane
CID 100920342
[(1E)-1-[(2R,3R)-2-but-3-enyl-3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethylcyclopentylidene]but-3-enyl]-trimethylsilane
CID 135031986
Tri(propan-2-yl)-[[3-[tri(propan-2-yl)silyloxymethyl]-2-bicyclo[2.2.1]hept-5-enyl]methoxy]silane
CID 162415650
CID 178270072
CID 178270072
[(2S,3aS,4R,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydro-1H-inden-4-yl]oxy-tert-butyl-dimethylsilane
CID 11780869
[(E)-3-[(1S,2R,3S,4R)-4-ethenyl-2,3-bis(trimethylsilyloxymethyl)cyclopentyl]prop-2-enyl]-trimethylsilane
CID 11246945
2-(2-Bicyclo[2.2.1]hept-5-enyl)ethoxy-dimethyl-trimethylsilylsilane
CID 18506378
[3-(2,3,4,4a,4b,8a,9,9a-octahydro-1H-fluoren-9-yl)-3-cyclopenta-1,3-dien-1-ylpentoxy]-triethylsilane
CID 18622635

Frequently Asked Questions

What is the IUPAC name of [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
The IUPAC name of [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane (CID 135036073) is [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane is CC(C)[C@H]1C=C[C@]2(C)[C@@H](CO[Si](C)(C)C(C)(C)C)CC[C@@H]2[C@@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
The InChIKey is XCNPQZODROUPSX-XMPCBSOPSA-N. The full InChI is InChI=1S/C27H54O2Si2/c1-20(2)22-16-17-27(9)21(18-28-30(10,11)25(3,4)5)14-15-24(27)23(22)19-29-31(12,13)26(6,7)8/h16-17,20-24H,14-15,18-19H2,1-13H3/t21-,22-,23-,24-,27-/m1/s1.
What are the key properties of [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane?
[(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane has a molecular weight of 466.90 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3aR,4R,5S,7aS)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7a-methyl-5-propan-2-yl-1,2,3,3a,4,5-hexahydroinden-4-yl]methoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 135036073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).