2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile

C32H39NO3Si — CID 134906044

IUPAC2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile
SMILESC#C[C@@H]1CCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]12CCC[C@@](O)(CC#N)C2=O
InChIInChI=1S/C32H39NO3Si/c1-5-25-14-12-15-26(32(25)21-13-20-31(35,22-23-33)29(32)34)24-36-37(30(2,3)4,27-16-8-6-9-17-27)28-18-10-7-11-19-28/h1,6-11,16-19,25-26,35H,12-15,20-22,24H2,2-4H3/t25-,26-,31-,32+/m1/s1
InChIKeyLBRFMBMINFIBDW-AFOZTUFKSA-N
MW513.75 g/mol
LogP5.00
Rot. Bonds6

About 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile

2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile (PubChem CID 134906044) has the molecular formula C32H39NO3Si and a molecular weight of 513.75 g/mol. Its IUPAC name is 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile
PubChem CID134906044
Molecular FormulaC32H39NO3Si
Molecular Weight513.75 g/mol
Exact Mass513.27
IUPAC Name2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile
SMILESC#C[C@@H]1CCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]12CCC[C@@](O)(CC#N)C2=O
InChIInChI=1S/C32H39NO3Si/c1-5-25-14-12-15-26(32(25)21-13-20-31(35,22-23-33)29(32)34)24-36-37(30(2,3)4,27-16-8-6-9-17-27)28-18-10-7-11-19-28/h1,6-11,16-19,25-26,35H,12-15,20-22,24H2,2-4H3/t25-,26-,31-,32+/m1/s1
InChIKeyLBRFMBMINFIBDW-AFOZTUFKSA-N
XLogP5.00
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.75
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile with MolForge

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Related Compounds

(3R,4S,5S,9S)-9-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-2-oxadispiro[2.0.54.43]tridecan-13-one
CID 10505114
[(1R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-1,2,2-trimethylcyclopentyl]methanol
CID 15443826
tert-butyl-[(2-methylcyclopentyl)methoxy]-diphenylsilane
CID 123161962
2-[[(3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexyl]methoxy]-2-methylpropanoic acid
CID 69058871
(1S,7S,7aR)-7,7a-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-1-[(4-methoxyphenyl)methoxymethyl]-2,3,4,5,6,7-hexahydro-1H-inden-3a-ol
CID 11274421
2-[2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]acetic acid
CID 146157316
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
tert-butyl (5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-ethynyl-2-hydroxypyrrolidine-1-carboxylate
CID 142989267
3-[1-[2-[tert-butyl(diphenyl)silyl]oxyethyl]cyclohexyl]propanenitrile
CID 59714965
2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclobutan-1-one
CID 14862243
ethyl 4-[(4S,5S,7R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-6-azaspiro[4.5]decan-7-yl]-2-cyanobutanoate
CID 11027998
1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclohexane-1-carbaldehyde
CID 58018780

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile?
The IUPAC name of 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) is 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile?
The canonical SMILES for 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile is C#C[C@@H]1CCC[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]12CCC[C@@](O)(CC#N)C2=O.
What is the InChIKey of 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile?
The InChIKey is LBRFMBMINFIBDW-AFOZTUFKSA-N. The full InChI is InChI=1S/C32H39NO3Si/c1-5-25-14-12-15-26(32(25)21-13-20-31(35,22-23-33)29(32)34)24-36-37(30(2,3)4,27-16-8-6-9-17-27)28-18-10-7-11-19-28/h1,6-11,16-19,25-26,35H,12-15,20-22,24H2,2-4H3/t25-,26-,31-,32+/m1/s1.
What are the key properties of 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile?
2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile has a molecular weight of 513.75 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5S,6S,10R)-1-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-ethynyl-10-hydroxy-11-oxospiro[5.5]undecan-10-yl]acetonitrile is sourced from PubChem (CID 134906044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).