(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one

C22H44O4Si2 — CID 10693854

IUPAC(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
SMILESC[C@@H]1O[C@@]2(CCCC2=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-16-19(26-28(10,11)21(5,6)7)17(25-27(8,9)20(2,3)4)15-22(24-16)14-12-13-18(22)23/h16-17,19H,12-15H2,1-11H3/t16-,17-,19+,22-/m0/s1
InChIKeyUOLHMXJIHGVTNI-PKICCIJUSA-N
MW428.76 g/mol
LogP6.07
Rot. Bonds4

About (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one

(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one (PubChem CID 10693854) has the molecular formula C22H44O4Si2 and a molecular weight of 428.76 g/mol. Its IUPAC name is (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
PubChem CID10693854
Molecular FormulaC22H44O4Si2
Molecular Weight428.76 g/mol
Exact Mass428.28
IUPAC Name(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
SMILESC[C@@H]1O[C@@]2(CCCC2=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H44O4Si2/c1-16-19(26-28(10,11)21(5,6)7)17(25-27(8,9)20(2,3)4)15-22(24-16)14-12-13-18(22)23/h16-17,19H,12-15H2,1-11H3/t16-,17-,19+,22-/m0/s1
InChIKeyUOLHMXJIHGVTNI-PKICCIJUSA-N
XLogP6.07
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.76
LogP ≤ 56.07
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

(2R,3R,6S)-6-butan-2-yl-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-methoxyoxan-4-one
CID 23253064
methyl 2-[(2S,3R,4R,5S,6S)-2-acetyl-3,4,5-tris[[tert-butyl(dimethyl)silyl]oxy]-6-methyloxan-2-yl]acetate
CID 23631142
1-[(2R,5S,6R)-5-methoxy-5-methyl-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]ethanone
CID 134951460
(1R,4R,5S,6R)-6-[tert-butyl(dimethyl)silyl]oxy-5-methyl-4-(3-oxobutyl)-1-propan-2-yl-8-oxabicyclo[3.2.1]octan-2-one
CID 135018571
1-[(2R,5R,6R)-5-methyl-5-triethylsilyloxy-6-[2-tri(propan-2-yl)silyloxyethyl]oxan-2-yl]ethanone
CID 135025581
(3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4R,5R)-5-[(4S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylpentyl]-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-2-one
CID 11330018
1-[(3S,4R,5R,6R)-4,5-bis(trimethylsilyloxy)-6-[[(2S,3S)-3-[(2S,3S)-3-trimethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-3-yl]-1-trimethylsilyloxypropan-2-one
CID 88405287
(5S,7R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-7-[tri(propan-2-yl)silyloxymethyl]-6-oxaspiro[4.5]decan-4-one
CID 10508783
(5R,7R,8R,9R)-8,9-bis[tri(propan-2-yl)silyloxy]-7-[tri(propan-2-yl)silyloxymethyl]-6-oxaspiro[4.5]decan-4-one
CID 10532616
(5R,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one
CID 10550502
(5S,7S,8S,9S)-8,9-Bis{[tert-butyl(dimethyl)silyl]oxy}-7-methyl-6-oxaspiro[4.5]decan-1-one
CID 10622471
(5S,8R,9R)-8,9-Bis[(triisopropylsilyl)oxy]-6-oxaspiro[4.5]decan-1-one
CID 10649019

Frequently Asked Questions

What is the IUPAC name of (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one?
The IUPAC name of (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one (CID 10693854) is (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one.
What is the SMILES notation for (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one?
The canonical SMILES for (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one is C[C@@H]1O[C@@]2(CCCC2=O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one?
The InChIKey is UOLHMXJIHGVTNI-PKICCIJUSA-N. The full InChI is InChI=1S/C22H44O4Si2/c1-16-19(26-28(10,11)21(5,6)7)17(25-27(8,9)20(2,3)4)15-22(24-16)14-12-13-18(22)23/h16-17,19H,12-15H2,1-11H3/t16-,17-,19+,22-/m0/s1.
What are the key properties of (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one?
(5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one has a molecular weight of 428.76 g/mol, XLogP of 6.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7S,8R,9S)-8,9-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methyl-6-oxaspiro[4.5]decan-4-one is sourced from PubChem (CID 10693854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).