[6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane

C26H48O2Si2 — CID 100993427

IUPAC[6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C#CCCC1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O2Si2/c1-24(2,3)30(10,11)28-25(4,5)19-13-12-15-21-17-18-22-23(27-29(7,8)9)16-14-20-26(21,22)6/h17,22-23H,12,14-16,18,20H2,1-11H3/t22-,23-,26+/m0/s1
InChIKeyXQJDYCDSDHDRSS-JCYRPKCISA-N
MW448.84 g/mol
LogP7.93
Rot. Bonds6

About [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane

[6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 100993427) has the molecular formula C26H48O2Si2 and a molecular weight of 448.84 g/mol. Its IUPAC name is [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane
PubChem CID100993427
Molecular FormulaC26H48O2Si2
Molecular Weight448.84 g/mol
Exact Mass448.32
IUPAC Name[6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane
SMILESCC(C)(C#CCCC1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O2Si2/c1-24(2,3)30(10,11)28-25(4,5)19-13-12-15-21-17-18-22-23(27-29(7,8)9)16-14-20-26(21,22)6/h17,22-23H,12,14-16,18,20H2,1-11H3/t22-,23-,26+/m0/s1
InChIKeyXQJDYCDSDHDRSS-JCYRPKCISA-N
XLogP7.93
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.84
LogP ≤ 57.93
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane with MolForge

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Related Compounds

[(3aR,4S,7aS)-1-[(2R)-dec-4-yn-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-trimethylsilane
CID 100995927
6-[(7aS)-7a-methyl-4-triethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-2-ol
CID 140598316
6-[(3aS,4R,7aR)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhept-3-yn-1-ol
CID 57137700
7-[(3aR,7S,7aR)-7-[tert-butyl(dimethyl)silyl]oxy-3a-methyl-1,2,3,6,7,7a-hexahydroinden-4-yl]-2-methylhept-6-yn-2-ol
CID 11625297
[(3aR,4S,7aS)-1-[(3S)-7-(methoxymethoxy)-2,2,7-trimethyloctan-3-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
CID 10767094
(3a,4-dimethyl-1,2,3,6,7,7a-hexahydroinden-1-yl)oxy-tert-butyl-dimethylsilane
CID 75218881
tert-butyl-[[1-[9-(methoxymethoxy)-9-methyldecan-5-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy]-dimethylsilane
CID 54218450
[(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
tert-butyl-[[(5Z)-5-ethylidene-4a-methyl-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl]oxy]-dimethylsilane
CID 70005010
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10600533
tert-butyl-[[(1R,3R,4R,8S,9R,11E)-8-[tert-butyl(dimethyl)silyl]oxy-4,15,15-trimethyl-3-tricyclo[10.2.1.04,9]pentadec-11-enyl]oxy]-dimethylsilane
CID 99772226
(1S,3Z)-3-[(2E)-2-[(7aS)-1-(5-hydroxy-5-methylhex-3-ynyl)-7a-methyl-3a,5,6,7-tetrahydro-3H-inden-4-ylidene]ethylidene]cyclohexan-1-ol
CID 143026057

Frequently Asked Questions

What is the IUPAC name of [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane (CID 100993427) is [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane is CC(C)(C#CCCC1=CC[C@H]2[C@@H](O[Si](C)(C)C)CCC[C@]12C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is XQJDYCDSDHDRSS-JCYRPKCISA-N. The full InChI is InChI=1S/C26H48O2Si2/c1-24(2,3)30(10,11)28-25(4,5)19-13-12-15-21-17-18-22-23(27-29(7,8)9)16-14-20-26(21,22)6/h17,22-23H,12,14-16,18,20H2,1-11H3/t22-,23-,26+/m0/s1.
What are the key properties of [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane?
[6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 448.84 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(3aR,4S,7aS)-7a-methyl-4-trimethylsilyloxy-3,3a,4,5,6,7-hexahydroinden-1-yl]-2-methylhex-3-yn-2-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 100993427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).