(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one

C14H26O4Si — CID 11460374

IUPAC(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]12OC(=O)C[C@@H]2O
InChIInChI=1S/C14H26O4Si/c1-13(2,3)19(4,5)18-11-7-6-8-14(11)10(15)9-12(16)17-14/h10-11,15H,6-9H2,1-5H3/t10-,11-,14-/m0/s1
InChIKeyPMQNJEKEPWINQU-MJVIPROJSA-N
MW286.44 g/mol
LogP2.61
Rot. Bonds2

About (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one

(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one (PubChem CID 11460374) has the molecular formula C14H26O4Si and a molecular weight of 286.44 g/mol. Its IUPAC name is (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one
PubChem CID11460374
Molecular FormulaC14H26O4Si
Molecular Weight286.44 g/mol
Exact Mass286.16
IUPAC Name(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]12OC(=O)C[C@@H]2O
InChIInChI=1S/C14H26O4Si/c1-13(2,3)19(4,5)18-11-7-6-8-14(11)10(15)9-12(16)17-14/h10-11,15H,6-9H2,1-5H3/t10-,11-,14-/m0/s1
InChIKeyPMQNJEKEPWINQU-MJVIPROJSA-N
XLogP2.61
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one (CID 11460374) is (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCC[C@@]12OC(=O)C[C@@H]2O.
What is the InChIKey of (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is PMQNJEKEPWINQU-MJVIPROJSA-N. The full InChI is InChI=1S/C14H26O4Si/c1-13(2,3)19(4,5)18-11-7-6-8-14(11)10(15)9-12(16)17-14/h10-11,15H,6-9H2,1-5H3/t10-,11-,14-/m0/s1.
What are the key properties of (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one?
(4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 286.44 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-4-hydroxy-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 11460374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).