(3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one

C31H38O3Si — CID 10505114

IUPAC(3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one
SMILESC#C[C@@H]1CCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]12CCCC(=O)[C@]21CO1
InChIInChI=1S/C31H38O3Si/c1-5-24-14-12-15-25(30(24)21-13-20-28(32)31(30)23-33-31)22-34-35(29(2,3)4,26-16-8-6-9-17-26)27-18-10-7-11-19-27/h1,6-11,16-19,24-25H,12-15,20-23H2,2-4H3/t24-,25-,30+,31-/m1/s1
InChIKeyYKOAPBNKTKXYTR-WMKNUWDHSA-N
MW486.73 g/mol
LogP5.12
Rot. Bonds5

About (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one

(3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one (PubChem CID 10505114) has the molecular formula C31H38O3Si and a molecular weight of 486.73 g/mol. Its IUPAC name is (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one.

Molecular Properties

Compound Name(3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one
PubChem CID10505114
Molecular FormulaC31H38O3Si
Molecular Weight486.73 g/mol
Exact Mass486.26
IUPAC Name(3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one
SMILESC#C[C@@H]1CCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]12CCCC(=O)[C@]21CO1
InChIInChI=1S/C31H38O3Si/c1-5-24-14-12-15-25(30(24)21-13-20-28(32)31(30)23-33-31)22-34-35(29(2,3)4,26-16-8-6-9-17-26)27-18-10-7-11-19-27/h1,6-11,16-19,24-25H,12-15,20-23H2,2-4H3/t24-,25-,30+,31-/m1/s1
InChIKeyYKOAPBNKTKXYTR-WMKNUWDHSA-N
XLogP5.12
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.73
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile
CID 134906044
(5R,9R)-9-[tert-butyl(diphenyl)silyl]oxyspiro[4.4]nonan-4-one
CID 10453157
(2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methylcyclohexan-1-one
CID 11014406
(5R,10R)-10-[tert-butyl(diphenyl)silyl]oxyspiro[4.5]decan-4-one
CID 10250796
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
tert-butyl-[[(2S)-oxolan-2-yl]methoxy]-diphenylsilane
CID 56616386
[(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]methanol
CID 15443826
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CID 66588772
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
tert-butyl-[[(2S)-2-methyloxiran-2-yl]methoxy]-diphenylsilane
CID 11290341
tert-butyl-[[(2S)-5-methoxy-6-oxa-1-azabicyclo[3.1.0]hexan-2-yl]methoxy]-diphenylsilane
CID 177426805
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CID 101482420

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one?
The IUPAC name of (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one (CID 10505114) is (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one.
What is the SMILES notation for (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one?
The canonical SMILES for (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one is C#C[C@@H]1CCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]12CCCC(=O)[C@]21CO1.
What is the InChIKey of (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one?
The InChIKey is YKOAPBNKTKXYTR-WMKNUWDHSA-N. The full InChI is InChI=1S/C31H38O3Si/c1-5-24-14-12-15-25(30(24)21-13-20-28(32)31(30)23-33-31)22-34-35(29(2,3)4,26-16-8-6-9-17-26)27-18-10-7-11-19-27/h1,6-11,16-19,24-25H,12-15,20-23H2,2-4H3/t24-,25-,30+,31-/m1/s1.
What are the key properties of (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one?
(3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one has a molecular weight of 486.73 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one is sourced from PubChem (CID 10505114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).