3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal

C27H36O3Si — CID 11212760

IUPAC3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC=O
InChIInChI=1S/C27H36O3Si/c1-22-21-23(30-26(22)18-11-19-28)13-12-20-29-31(27(2,3)4,24-14-7-5-8-15-24)25-16-9-6-10-17-25/h5-10,14-17,19,23,26H,1,11-13,18,20-21H2,2-4H3/t23-,26-/m0/s1
InChIKeyPIEDQXOMJLXCCU-OZXSUGGESA-N
MW436.67 g/mol
LogP5.04
Rot. Bonds10

About 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal

3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal (PubChem CID 11212760) has the molecular formula C27H36O3Si and a molecular weight of 436.67 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
PubChem CID11212760
Molecular FormulaC27H36O3Si
Molecular Weight436.67 g/mol
Exact Mass436.24
IUPAC Name3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal
SMILESC=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC=O
InChIInChI=1S/C27H36O3Si/c1-22-21-23(30-26(22)18-11-19-28)13-12-20-29-31(27(2,3)4,24-14-7-5-8-15-24)25-16-9-6-10-17-25/h5-10,14-17,19,23,26H,1,11-13,18,20-21H2,2-4H3/t23-,26-/m0/s1
InChIKeyPIEDQXOMJLXCCU-OZXSUGGESA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5R)-1-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-6-iodo-5-methylhept-6-en-3-ol
CID 11490586
(3R,5R)-5-[2-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one;(3R,5R)-5-[2-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]ethyl]-3-methyloxolan-2-one
CID 161322372
(4R)-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2,4-trimethylhexanamide
CID 58077855
(4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]-N-methoxy-N,2-dimethylhexanamide
CID 88913790
tert-butyl-[3-[(2S)-4-methylidene-5-[(3R)-3,5,6-trimethylhept-6-enyl]oxolan-2-yl]propoxy]-diphenylsilane;(3R)-1-[(5S)-5-(3-hydroxypropyl)-3-methylideneoxolan-2-yl]-5,6-dimethylhept-6-en-3-ol;methane
CID 158591323
3-[3-[3-[tert-butyl(diphenyl)silyl]oxypropoxy]propoxy]propanal
CID 171538124
[(3S)-3-[3-[tert-butyl(diphenyl)silyl]oxypropyl]oxiran-2-yl]methanol
CID 135021145
3-[(5S)-5-(3,3-dimethylbutyl)-4-methylideneoxolan-2-yl]propanal
CID 155222358
tert-butyl-[2-[(6R)-4-methylidene-6-(phenylmethoxymethyl)oxan-2-yl]ethoxy]-diphenylsilane
CID 101170902
tert-butyl-[(E,2R)-2,4-dimethyl-8-[(2S)-oxiran-2-yl]oct-4-enoxy]-diphenylsilane
CID 135079027
tert-butyl-diphenyl-undec-10-enoxysilane
CID 25058521
5-[tert-butyl(diphenyl)silyl]oxy-2-methylidenepentanal
CID 10665724

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal?
The IUPAC name of 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal (CID 11212760) is 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal?
The canonical SMILES for 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal is C=C1C[C@H](CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[C@H]1CCC=O.
What is the InChIKey of 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal?
The InChIKey is PIEDQXOMJLXCCU-OZXSUGGESA-N. The full InChI is InChI=1S/C27H36O3Si/c1-22-21-23(30-26(22)18-11-19-28)13-12-20-29-31(27(2,3)4,24-14-7-5-8-15-24)25-16-9-6-10-17-25/h5-10,14-17,19,23,26H,1,11-13,18,20-21H2,2-4H3/t23-,26-/m0/s1.
What are the key properties of 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal?
3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal has a molecular weight of 436.67 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-3-methylideneoxolan-2-yl]propanal is sourced from PubChem (CID 11212760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).