(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one

C14H26O5Si — CID 117070993

IUPAC(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC12OC(=O)[C@H](O)[C@@H]2O
InChIInChI=1S/C14H26O5Si/c1-13(2,3)20(4,5)19-9-7-6-8-14(9)11(16)10(15)12(17)18-14/h9-11,15-16H,6-8H2,1-5H3/t9-,10+,11-,14?/m0/s1
InChIKeyLKALNZYNNDLHEO-JSIFYMHPSA-N
MW302.44 g/mol
LogP1.58
Rot. Bonds2

About (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one

(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one (PubChem CID 117070993) has the molecular formula C14H26O5Si and a molecular weight of 302.44 g/mol. Its IUPAC name is (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
PubChem CID117070993
Molecular FormulaC14H26O5Si
Molecular Weight302.44 g/mol
Exact Mass302.15
IUPAC Name(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1CCCC12OC(=O)[C@H](O)[C@@H]2O
InChIInChI=1S/C14H26O5Si/c1-13(2,3)20(4,5)19-9-7-6-8-14(9)11(16)10(15)12(17)18-14/h9-11,15-16H,6-8H2,1-5H3/t9-,10+,11-,14?/m0/s1
InChIKeyLKALNZYNNDLHEO-JSIFYMHPSA-N
XLogP1.58
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one (CID 117070993) is (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1CCCC12OC(=O)[C@H](O)[C@@H]2O.
What is the InChIKey of (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is LKALNZYNNDLHEO-JSIFYMHPSA-N. The full InChI is InChI=1S/C14H26O5Si/c1-13(2,3)20(4,5)19-9-7-6-8-14(9)11(16)10(15)12(17)18-14/h9-11,15-16H,6-8H2,1-5H3/t9-,10+,11-,14?/m0/s1.
What are the key properties of (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one?
(3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 302.44 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-3,4-dihydroxy-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 117070993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).