[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

C21H40OSi — CID 15459977

IUPAC[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C(C)[C@]2(C)C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1
InChIInChI=1S/C21H40OSi/c1-15-14-20(8)17(22-23(10,11)18(3,4)5)12-13-19(6,7)21(20,9)16(15)2/h17H,12-14H2,1-11H3/t17-,20+,21-/m1/s1
InChIKeyUPWZXQCQJDHSRS-JRGCBEDISA-N
MW336.64 g/mol
LogP6.95
Rot. Bonds2

About [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane

[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 15459977) has the molecular formula C21H40OSi and a molecular weight of 336.64 g/mol. Its IUPAC name is [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID15459977
Molecular FormulaC21H40OSi
Molecular Weight336.64 g/mol
Exact Mass336.28
IUPAC Name[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane
SMILESCC1=C(C)[C@]2(C)C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1
InChIInChI=1S/C21H40OSi/c1-15-14-20(8)17(22-23(10,11)18(3,4)5)12-13-19(6,7)21(20,9)16(15)2/h17H,12-14H2,1-11H3/t17-,20+,21-/m1/s1
InChIKeyUPWZXQCQJDHSRS-JRGCBEDISA-N
XLogP6.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.64
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(1S,2'R,4R,5S)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[6-oxabicyclo[3.1.0]hexane-4,1'-cyclopentane]-2-one
CID 11437525
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 132820482
(1S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-7,10,10-trimethylbicyclo[4.3.1]dec-6-en-2-one
CID 101029675
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
(1S,3S,6R,7R,11S)-3-[tert-butyl(dimethyl)silyl]oxy-11-hydroxy-2,2,6-trimethyltricyclo[5.2.2.01,6]undecan-9-one
CID 21457240
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(1R,5S,6R,9R)-5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-11-oxatricyclo[7.2.1.01,6]dodecan-10-ol
CID 11336367
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
tert-butyl-dimethyl-[[(1S,2R,5S)-1-methyl-6-oxabicyclo[3.1.0]hexan-2-yl]oxy]silane
CID 102406518

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane (CID 15459977) is [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is CC1=C(C)[C@]2(C)C(C)(C)CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@]2(C)C1.
What is the InChIKey of [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is UPWZXQCQJDHSRS-JRGCBEDISA-N. The full InChI is InChI=1S/C21H40OSi/c1-15-14-20(8)17(22-23(10,11)18(3,4)5)12-13-19(6,7)21(20,9)16(15)2/h17H,12-14H2,1-11H3/t17-,20+,21-/m1/s1.
What are the key properties of [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane?
[(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 336.64 g/mol, XLogP of 6.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,7aS)-1,2,3a,7,7,7a-hexamethyl-3,4,5,6-tetrahydroinden-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 15459977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).