(4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one

C20H40O4Si2 — CID 71362585

IUPAC(4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@@]12OC(=O)C[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C20H40O4Si2/c1-7-25(8-2,9-3)23-17-14-13-15-20(17)18(16-19(21)22-20)24-26(10-4,11-5)12-6/h17-18H,7-16H2,1-6H3/t17-,18-,20+/m0/s1
InChIKeyDHGQUDKBROMPKC-CMKODMSKSA-N
MW400.71 g/mol
LogP5.64
Rot. Bonds10

About (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one

(4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one (PubChem CID 71362585) has the molecular formula C20H40O4Si2 and a molecular weight of 400.71 g/mol. Its IUPAC name is (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one.

Molecular Properties

Compound Name(4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one
PubChem CID71362585
Molecular FormulaC20H40O4Si2
Molecular Weight400.71 g/mol
Exact Mass400.25
IUPAC Name(4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one
SMILESCC[Si](CC)(CC)O[C@H]1CCC[C@@]12OC(=O)C[C@@H]2O[Si](CC)(CC)CC
InChIInChI=1S/C20H40O4Si2/c1-7-25(8-2,9-3)23-17-14-13-15-20(17)18(16-19(21)22-20)24-26(10-4,11-5)12-6/h17-18H,7-16H2,1-6H3/t17-,18-,20+/m0/s1
InChIKeyDHGQUDKBROMPKC-CMKODMSKSA-N
XLogP5.64
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.71
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,4S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 10981587
(5S,9R)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
CID 10707198
methyl (3S,5S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(2S)-5-oxooxolan-2-yl]hexanoate
CID 14262402
(5R)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-dioxaspiro[4.4]nonan-8-one
CID 135023102
ethyl (2S,3aR,6aS)-2-[3-[tert-butyl(dimethyl)silyl]oxypropoxymethyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxylate
CID 10715212
(1R,4S,5R,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-2-oxabicyclo[2.2.1]heptan-3-one
CID 10970753
methyl 2-[(4R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847518
methyl 2-[(4R,5R)-5-[2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propyl]-4-methoxyoxolan-3-yl]acetate
CID 173847554
methyl 2-[(4R)-5-[2,3-bis(triethylsilyloxy)propyl]-4-methoxyoxolan-3-yl]acetate
CID 173992085
(3aR,5R,6R,6aS)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
CID 10430266
(5S)-5-[(2R,5R)-5-[(1R)-1,2-bis[[tert-butyl(dimethyl)silyl]oxy]ethyl]oxolan-2-yl]oxolan-2-one
CID 10527291
(5S,9S)-9-[tert-butyl(dimethyl)silyl]oxy-1-oxaspiro[4.4]nonan-2-one
CID 10540000

Frequently Asked Questions

What is the IUPAC name of (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one?
The IUPAC name of (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one (CID 71362585) is (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one.
What is the SMILES notation for (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one?
The canonical SMILES for (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one is CC[Si](CC)(CC)O[C@H]1CCC[C@@]12OC(=O)C[C@@H]2O[Si](CC)(CC)CC.
What is the InChIKey of (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one?
The InChIKey is DHGQUDKBROMPKC-CMKODMSKSA-N. The full InChI is InChI=1S/C20H40O4Si2/c1-7-25(8-2,9-3)23-17-14-13-15-20(17)18(16-19(21)22-20)24-26(10-4,11-5)12-6/h17-18H,7-16H2,1-6H3/t17-,18-,20+/m0/s1.
What are the key properties of (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one?
(4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one has a molecular weight of 400.71 g/mol, XLogP of 5.64, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,9S)-4,9-bis(triethylsilyloxy)-1-oxaspiro[4.4]nonan-2-one is sourced from PubChem (CID 71362585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).