(4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one

C16H28O2Si — CID 101029077

IUPAC(4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@]12CC=CC(=O)[C@H]1CCCC2
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(4,5)18-16-11-7-6-9-13(16)14(17)10-8-12-16/h8,10,13H,6-7,9,11-12H2,1-5H3/t13-,16-/m1/s1
InChIKeyHQHGXTAURHKDGJ-CZUORRHYSA-N
MW280.48 g/mol
LogP4.47
Rot. Bonds2

About (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one

(4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one (PubChem CID 101029077) has the molecular formula C16H28O2Si and a molecular weight of 280.48 g/mol. Its IUPAC name is (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one.

Molecular Properties

Compound Name(4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one
PubChem CID101029077
Molecular FormulaC16H28O2Si
Molecular Weight280.48 g/mol
Exact Mass280.19
IUPAC Name(4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one
SMILESCC(C)(C)[Si](C)(C)O[C@]12CC=CC(=O)[C@H]1CCCC2
InChIInChI=1S/C16H28O2Si/c1-15(2,3)19(4,5)18-16-11-7-6-9-13(16)14(17)10-8-12-16/h8,10,13H,6-7,9,11-12H2,1-5H3/t13-,16-/m1/s1
InChIKeyHQHGXTAURHKDGJ-CZUORRHYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
The IUPAC name of (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one (CID 101029077) is (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one.
What is the SMILES notation for (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
The canonical SMILES for (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one is CC(C)(C)[Si](C)(C)O[C@]12CC=CC(=O)[C@H]1CCCC2.
What is the InChIKey of (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
The InChIKey is HQHGXTAURHKDGJ-CZUORRHYSA-N. The full InChI is InChI=1S/C16H28O2Si/c1-15(2,3)19(4,5)18-16-11-7-6-9-13(16)14(17)10-8-12-16/h8,10,13H,6-7,9,11-12H2,1-5H3/t13-,16-/m1/s1.
What are the key properties of (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one?
(4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one has a molecular weight of 280.48 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-4a-[tert-butyl(dimethyl)silyl]oxy-4,5,6,7,8,8a-hexahydronaphthalen-1-one is sourced from PubChem (CID 101029077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).