(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

C19H36O2Si — CID 132820482

IUPAC(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)C2CCCC(=O)[C@@]2(C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-17(2,3)22(7,8)21-16-12-13-19(6)14(18(16,4)5)10-9-11-15(19)20/h14,16H,9-13H2,1-8H3/t14?,16-,19+/m1/s1
InChIKeyRBSSFASETIHXRO-NBMIWUGMSA-N
MW324.58 g/mol
LogP5.57
Rot. Bonds2

About (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one

(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one (PubChem CID 132820482) has the molecular formula C19H36O2Si and a molecular weight of 324.58 g/mol. Its IUPAC name is (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
PubChem CID132820482
Molecular FormulaC19H36O2Si
Molecular Weight324.58 g/mol
Exact Mass324.25
IUPAC Name(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
SMILESCC1(C)C2CCCC(=O)[C@@]2(C)CC[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C19H36O2Si/c1-17(2,3)22(7,8)21-16-12-13-19(6)14(18(16,4)5)10-9-11-15(19)20/h14,16H,9-13H2,1-8H3/t14?,16-,19+/m1/s1
InChIKeyRBSSFASETIHXRO-NBMIWUGMSA-N
XLogP5.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(1S,4aR,6S,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-1-(1,3-dioxolan-2-ylmethyl)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-one
CID 127054597
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
(1S,3aR,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-one
CID 11369575
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(1R,4aR,4bR,7S,8aR,10aR)-1-[2-(2-bromo-4,4-dimethylcyclohexen-1-yl)ethyl]-7-[tert-butyl(dimethyl)silyl]oxy-1,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-2-one
CID 11028534
(4aS,8aS)-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one
CID 11041651
(1aR,3aS,5S,7aS,7bS)-5-[tert-butyl(dimethyl)silyl]oxy-1a,4,4,7a-tetramethyl-2,3,3a,5,6,7-hexahydronaphtho[1,2-b]oxirene-7b-carbaldehyde
CID 11485418
(1S,3aR,4R,7aS)-1-[tert-butyl(dimethyl)silyl]oxy-4-ethenyl-4,7a-dimethyl-1,2,3,3a,6,7-hexahydroinden-5-one
CID 58379387
4-[tert-butyl(dimethyl)silyl]oxycycloheptan-1-one
CID 85308334
9-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyl-2,3,3a,6,7,8,9,10a-octahydro-1H-cyclopenta[9]annulene-5,10-dione
CID 10570034
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194

Frequently Asked Questions

What is the IUPAC name of (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The IUPAC name of (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) is (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one.
What is the SMILES notation for (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The canonical SMILES for (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is CC1(C)C2CCCC(=O)[C@@]2(C)CC[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
The InChIKey is RBSSFASETIHXRO-NBMIWUGMSA-N. The full InChI is InChI=1S/C19H36O2Si/c1-17(2,3)22(7,8)21-16-12-13-19(6)14(18(16,4)5)10-9-11-15(19)20/h14,16H,9-13H2,1-8H3/t14?,16-,19+/m1/s1.
What are the key properties of (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one?
(6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one has a molecular weight of 324.58 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,8aS)-6-[tert-butyl(dimethyl)silyl]oxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-2H-naphthalen-1-one is sourced from PubChem (CID 132820482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).