(2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal

C32H40O3SSi — CID 10929516

IUPAC(2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal
SMILESCC(C=O)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C32H40O3SSi/c1-25(24-33)30-22-26(23-31(35-30)36-27-14-8-5-9-15-27)20-21-34-37(32(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,24-26,30-31H,20-23H2,1-4H3/t25?,26-,30-,31+/m1/s1
InChIKeyDQHQGCMXRQUHEC-ULBBHERRSA-N
MW532.82 g/mol
LogP6.70
Rot. Bonds10

About (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal

(2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal (PubChem CID 10929516) has the molecular formula C32H40O3SSi and a molecular weight of 532.82 g/mol. Its IUPAC name is (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal.

Molecular Properties

Compound Name(2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal
PubChem CID10929516
Molecular FormulaC32H40O3SSi
Molecular Weight532.82 g/mol
Exact Mass532.25
IUPAC Name(2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal
SMILESCC(C=O)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1
InChIInChI=1S/C32H40O3SSi/c1-25(24-33)30-22-26(23-31(35-30)36-27-14-8-5-9-15-27)20-21-34-37(32(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,24-26,30-31H,20-23H2,1-4H3/t25?,26-,30-,31+/m1/s1
InChIKeyDQHQGCMXRQUHEC-ULBBHERRSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.82
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 134847180
S-phenyl (2S,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanethioate
CID 134940380
(2R,3R)-5-phenyl-2-(phenylsulfanylmethyl)-3-triethylsilyloxypentanal
CID 134940383
tert-butyl-[(2S)-2-[(2R,5S,6R)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 134969240
tert-butyl-[(2S)-2-[(2R,5S)-5-methyl-6-phenylsulfanyloxan-2-yl]butoxy]-diphenylsilane
CID 10815792
2-[(2R,3R,4R,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde
CID 10916241
tert-butyl-[2-[(2R,4R,6S)-2-[(2R)-1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl]-6-phenylsulfanyloxan-4-yl]ethoxy]-diphenylsilane
CID 10941319
(4R,6R)-6-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-one
CID 10984613
(2R)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propan-1-ol
CID 11135277
(2E,4E,6R)-6-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]-2-methylhepta-2,4-dienal
CID 11135752
2-[(2S,3S,4S,5R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-phenylsulfanyloxan-2-yl]acetaldehyde
CID 11761075
S-(4-methylphenyl) 2-[(2S,5R)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]ethanethioate
CID 101565971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal?
The IUPAC name of (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal (CID 10929516) is (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal.
What is the SMILES notation for (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal?
The canonical SMILES for (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal is CC(C=O)[C@H]1C[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C[C@H](Sc2ccccc2)O1.
What is the InChIKey of (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal?
The InChIKey is DQHQGCMXRQUHEC-ULBBHERRSA-N. The full InChI is InChI=1S/C32H40O3SSi/c1-25(24-33)30-22-26(23-31(35-30)36-27-14-8-5-9-15-27)20-21-34-37(32(2,3)4,28-16-10-6-11-17-28)29-18-12-7-13-19-29/h5-19,24-26,30-31H,20-23H2,1-4H3/t25?,26-,30-,31+/m1/s1.
What are the key properties of (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal?
(2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal has a molecular weight of 532.82 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,4R,6S)-4-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-6-phenylsulfanyloxan-2-yl]propanal is sourced from PubChem (CID 10929516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).