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

C15H28O3Si — CID 11335113

IUPAC(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12CC(=O)C[C@@H]2O
InChIInChI=1S/C15H28O3Si/c1-14(2,3)19(4,5)18-13-7-6-8-15(13)10-11(16)9-12(15)17/h12-13,17H,6-10H2,1-5H3/t12-,13-,15+/m0/s1
InChIKeySMMJNHXOZLRXBY-KCQAQPDRSA-N
MW284.47 g/mol
LogP3.27
Rot. Bonds2

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

(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one (PubChem CID 11335113) has the molecular formula C15H28O3Si and a molecular weight of 284.47 g/mol. Its IUPAC name is (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
PubChem CID11335113
Molecular FormulaC15H28O3Si
Molecular Weight284.47 g/mol
Exact Mass284.18
IUPAC Name(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12CC(=O)C[C@@H]2O
InChIInChI=1S/C15H28O3Si/c1-14(2,3)19(4,5)18-13-7-6-8-15(13)10-11(16)9-12(15)17/h12-13,17H,6-10H2,1-5H3/t12-,13-,15+/m0/s1
InChIKeySMMJNHXOZLRXBY-KCQAQPDRSA-N
XLogP3.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S,9R)-4,9-bis[[tert-butyl(dimethyl)silyl]oxy]spiro[4.4]nonan-2-one
CID 11315513
(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
(4R,5R,9R)-4-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonane-9-carboxylic acid
CID 11779460
4-[tert-butyl(dimethyl)silyl]oxyspiro[4.5]decan-8-one
CID 90036942
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
CID 117070993
9-[tert-butyl(dimethyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10445764
(1R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-6-one
CID 10755508
[(2S,5R,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
CID 99772748
[(9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-thiaspiro[4.4]nonan-2-yl] acetate
CID 117070935
(3aR,5R,6aS)-5-[tert-butyl(dimethyl)silyl]oxy-6a-methyl-1,3,3a,4,5,6-hexahydropentalen-2-one
CID 11086779
(2R,4R,4aR,9aR)-4-[tert-butyl(dimethyl)silyl]oxy-4a-hydroxy-2-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-benzo[7]annulen-5-one
CID 102372590

Frequently Asked Questions

What is the IUPAC name of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one?
The IUPAC name of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one (CID 11335113) is (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@]12CC(=O)C[C@@H]2O.
What is the InChIKey of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one?
The InChIKey is SMMJNHXOZLRXBY-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H28O3Si/c1-14(2,3)19(4,5)18-13-7-6-8-15(13)10-11(16)9-12(15)17/h12-13,17H,6-10H2,1-5H3/t12-,13-,15+/m0/s1.
What are the key properties of (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one?
(4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one has a molecular weight of 284.47 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxyspiro[4.4]nonan-2-one is sourced from PubChem (CID 11335113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).