(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one

C21H42O3Si2 — CID 11315513

IUPAC(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@]12CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-19(2,3)25(7,8)23-17-12-11-13-21(17)15-16(22)14-18(21)24-26(9,10)20(4,5)6/h17-18H,11-15H2,1-10H3/t17-,18+,21+/m1/s1
InChIKeyHYYICUHOOGVDGA-LQWHRVPQSA-N
MW398.74 g/mol
LogP6.30
Rot. Bonds4

About (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one

(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one (PubChem CID 11315513) has the molecular formula C21H42O3Si2 and a molecular weight of 398.74 g/mol. Its IUPAC name is (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
PubChem CID11315513
Molecular FormulaC21H42O3Si2
Molecular Weight398.74 g/mol
Exact Mass398.27
IUPAC Name(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@]12CCC[C@H]2O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H42O3Si2/c1-19(2,3)25(7,8)23-17-12-11-13-21(17)15-16(22)14-18(21)24-26(9,10)20(4,5)6/h17-18H,11-15H2,1-10H3/t17-,18+,21+/m1/s1
InChIKeyHYYICUHOOGVDGA-LQWHRVPQSA-N
XLogP6.30
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.74
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
CID 11335113
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxyspiro[4.4]nonan-2-one
CID 134971127
(1S,2'R,4R,5S)-2'-[tert-butyl(dimethyl)silyl]oxyspiro[6-oxabicyclo[3.1.0]hexane-4,1'-cyclopentane]-2-one
CID 11437525
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
(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]oxycycloheptan-1-one
CID 85308334
tert-butyl-dimethyl-(4-methylidenespiro[4.4]nonan-1-yl)oxysilane
CID 171844194
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one?
The IUPAC name of (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one (CID 11315513) is (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CC(=O)C[C@]12CCC[C@H]2O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one?
The InChIKey is HYYICUHOOGVDGA-LQWHRVPQSA-N. The full InChI is InChI=1S/C21H42O3Si2/c1-19(2,3)25(7,8)23-17-12-11-13-21(17)15-16(22)14-18(21)24-26(9,10)20(4,5)6/h17-18H,11-15H2,1-10H3/t17-,18+,21+/m1/s1.
What are the key properties of (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one?
(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one has a molecular weight of 398.74 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one is sourced from PubChem (CID 11315513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).