(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one

C13H24O5Si — CID 10493613

IUPAC(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@]12COC(=O)C2
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-11-9(14)7-17-13(11)6-10(15)16-8-13/h9,11,14H,6-8H2,1-5H3/t9-,11+,13+/m1/s1
InChIKeyZXDZBTLGIYWWQY-CDMKHQONSA-N
MW288.42 g/mol
LogP1.45
Rot. Bonds2

About (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one

(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one (PubChem CID 10493613) has the molecular formula C13H24O5Si and a molecular weight of 288.42 g/mol. Its IUPAC name is (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one
PubChem CID10493613
Molecular FormulaC13H24O5Si
Molecular Weight288.42 g/mol
Exact Mass288.14
IUPAC Name(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@]12COC(=O)C2
InChIInChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-11-9(14)7-17-13(11)6-10(15)16-8-13/h9,11,14H,6-8H2,1-5H3/t9-,11+,13+/m1/s1
InChIKeyZXDZBTLGIYWWQY-CDMKHQONSA-N
XLogP1.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 51.45
H-Bond Donors ≤ 51
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,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
The IUPAC name of (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one (CID 10493613) is (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one.
What is the SMILES notation for (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
The canonical SMILES for (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one is CC(C)(C)[Si](C)(C)O[C@H]1[C@H](O)CO[C@@]12COC(=O)C2.
What is the InChIKey of (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
The InChIKey is ZXDZBTLGIYWWQY-CDMKHQONSA-N. The full InChI is InChI=1S/C13H24O5Si/c1-12(2,3)19(4,5)18-11-9(14)7-17-13(11)6-10(15)16-8-13/h9,11,14H,6-8H2,1-5H3/t9-,11+,13+/m1/s1.
What are the key properties of (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one?
(3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one has a molecular weight of 288.42 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1,7-dioxaspiro[4.4]nonan-8-one is sourced from PubChem (CID 10493613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).